Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -190.762425 |
Energy at 298.15K | -190.757185 |
HF Energy | -190.867842 |
Nuclear repulsion energy | 81.137303 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3750 | 3619 | 25.55 | |||
2 | A | 3112 | 3003 | 18.04 | |||
3 | A | 3072 | 2965 | 46.20 | |||
4 | A | 3004 | 2899 | 38.80 | |||
5 | A | 1513 | 1460 | 9.62 | |||
6 | A | 1462 | 1411 | 4.49 | |||
7 | A | 1451 | 1400 | 2.07 | |||
8 | A | 1387 | 1338 | 46.24 | |||
9 | A | 1214 | 1172 | 5.32 | |||
10 | A | 1176 | 1135 | 2.24 | |||
11 | A | 1049 | 1012 | 16.13 | |||
12 | A | 897 | 865 | 15.97 | |||
13 | A | 451 | 435 | 5.57 | |||
14 | A | 255 | 246 | 12.82 | |||
15 | A | 201 | 194 | 96.90 |
A | B | C |
---|---|---|
1.44142 | 0.35027 | 0.30597 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.121 | -0.226 | 0.019 |
O2 | -0.018 | 0.609 | -0.015 |
O3 | -1.165 | -0.265 | -0.106 |
H4 | 1.973 | 0.462 | 0.034 |
H5 | 1.140 | -0.855 | 0.919 |
H6 | 1.178 | -0.862 | -0.872 |
H7 | -1.553 | -0.141 | 0.773 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4127 | 2.2901 | 1.0947 | 1.0982 | 1.0962 | 2.7796 | O2 | 1.4127 | 1.4454 | 1.9963 | 2.0870 | 2.0809 | 1.8815 | O3 | 2.2901 | 1.4454 | 3.2239 | 2.5908 | 2.5369 | 0.9680 | H4 | 1.0947 | 1.9963 | 3.2239 | 1.7917 | 1.7903 | 3.6522 | H5 | 1.0982 | 2.0870 | 2.5908 | 1.7917 | 1.7915 | 2.7898 | H6 | 1.0962 | 2.0809 | 2.5369 | 1.7903 | 1.7915 | 3.2687 | H7 | 2.7796 | 1.8815 | 0.9680 | 3.6522 | 2.7898 | 3.2687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.074 | O2 | C1 | H4 | 105.029 | |
O2 | C1 | H5 | 111.896 | O2 | C1 | H6 | 111.528 | |
O2 | O3 | H7 | 101.776 | H4 | C1 | H5 | 109.585 | |
H4 | C1 | H6 | 109.458 | H5 | C1 | H6 | 109.247 |