Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -190.578041 |
Energy at 298.15K | -190.583385 |
HF Energy | -189.965496 |
Nuclear repulsion energy | 81.784994 |
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 | 3896 | 3696 | 28.96 | |||
2 | A | 3096 | 2937 | 65.33 | |||
3 | A | 1562 | 1482 | 1.68 | |||
4 | A | 1434 | 1360 | 3.82 | |||
5 | A | 1244 | 1180 | 1.36 | |||
6 | A | 1074 | 1019 | 110.32 | |||
7 | A | 595 | 564 | 96.16 | |||
8 | A | 417 | 395 | 29.99 | |||
9 | B | 3895 | 3695 | 43.59 | |||
10 | B | 3156 | 2994 | 54.77 | |||
11 | B | 1494 | 1417 | 70.38 | |||
12 | B | 1399 | 1327 | 23.23 | |||
13 | B | 1129 | 1071 | 229.01 | |||
14 | B | 1052 | 998 | 13.31 | |||
15 | B | 417 | 396 | 197.51 |
A | B | C |
---|---|---|
1.39359 | 0.34461 | 0.30431 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.532 |
O2 | 0.000 | 1.166 | -0.247 |
O3 | 0.000 | -1.166 | -0.247 |
H4 | -0.891 | -0.078 | 1.161 |
H5 | 0.891 | 0.078 | 1.161 |
H6 | -0.794 | 1.122 | -0.785 |
H7 | 0.794 | -1.122 | -0.785 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4021 | 1.4021 | 1.0936 | 1.0936 | 1.9036 | 1.9036 | O2 | 1.4021 | 2.3321 | 2.0791 | 1.9898 | 0.9604 | 2.4812 | O3 | 1.4021 | 2.3321 | 1.9898 | 2.0791 | 2.4812 | 0.9604 | H4 | 1.0936 | 2.0791 | 1.9898 | 1.7893 | 2.2880 | 2.7779 | H5 | 1.0936 | 1.9898 | 2.0791 | 1.7893 | 2.7779 | 2.2880 | H6 | 1.9036 | 0.9604 | 2.4812 | 2.2880 | 2.7779 | 2.7496 | H7 | 1.9036 | 2.4812 | 0.9604 | 2.7779 | 2.2880 | 2.7496 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 105.848 | C1 | O3 | H7 | 105.848 | |
O2 | C1 | O3 | 112.537 | O2 | C1 | H4 | 112.249 | |
O2 | C1 | H5 | 105.073 | O3 | C1 | H4 | 105.073 | |
O3 | C1 | H5 | 112.249 | H4 | C1 | H5 | 109.791 |