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---
title: Q-Chem molecule format
---
## Specification
@Note: Reference can be found in the [Q-Chem manual](https://manual.q-chem.com/5.1/sect-molinput.html).
Format used by the Q-Chem program.
Elements can be specified either by atomic numbers or element symbols while the geometry is provided in Ångström by default.
## Example
Caffeine molecule in xyz format
```
$molecule
0 1
C 1.07320000000000 0.04890000000000 -0.07570000000000
N 2.51370000000000 0.01260000000000 -0.07580000000000
C 3.35200000000000 1.09590000000000 -0.07530000000000
N 4.61900000000000 0.73030000000000 -0.07550000000000
C 4.57910000000000 -0.63140000000000 -0.07530000000000
C 3.30130000000000 -1.10260000000000 -0.07520000000000
C 2.98070000000000 -2.48690000000000 -0.07380000000000
O 1.82530000000000 -2.90040000000000 -0.07580000000000
N 4.11440000000000 -3.30430000000000 -0.06940000000000
C 5.45170000000000 -2.85620000000000 -0.07240000000000
O 6.38930000000000 -3.65970000000000 -0.07230000000000
N 5.66240000000000 -1.47680000000000 -0.07490000000000
C 7.00950000000000 -0.93650000000000 -0.07520000000000
C 3.92060000000000 -4.74090000000000 -0.06160000000000
H 0.73400000000000 1.08790000000000 -0.07500000000000
H 0.71240000000000 -0.45700000000000 0.82340000000000
H 0.71240000000000 -0.45580000000000 -0.97550000000000
H 2.99300000000000 2.11760000000000 -0.07480000000000
H 7.76530000000000 -1.72630000000000 -0.07590000000000
H 7.14860000000000 -0.32180000000000 0.81970000000000
H 7.14800000000000 -0.32080000000000 -0.96950000000000
H 2.86500000000000 -5.02320000000000 -0.05830000000000
H 4.40230000000000 -5.15920000000000 0.82840000000000
H 4.40020000000000 -5.16930000000000 -0.94780000000000
$end
```
## Missing Features
Following features are missing
- reading of z-matrix input
- possibility to change coordinate units to Bohr
@Note Feel free to contribute support for missing features
or bring missing features to our attention by opening an issue.
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