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 | -187.517682 |
Energy at 298.15K | -187.522761 |
HF Energy | -187.385687 |
Nuclear repulsion energy | 78.897068 |
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 | 3874 | 3378 | 16.77 | |||
2 | A | 3323 | 2898 | 19.48 | |||
3 | A | 1700 | 1483 | 1.96 | |||
4 | A | 1619 | 1412 | 2.87 | |||
5 | A | 1310 | 1142 | 0.23 | |||
6 | A | 1103 | 962 | 23.42 | |||
7 | A | 526 | 458 | 61.67 | |||
8 | A | 402 | 350 | 22.43 | |||
9 | B | 3877 | 3381 | 57.05 | |||
10 | B | 3436 | 2996 | 9.62 | |||
11 | B | 1646 | 1435 | 34.31 | |||
12 | B | 1525 | 1330 | 22.75 | |||
13 | B | 1218 | 1062 | 26.12 | |||
14 | B | 1058 | 922 | 13.68 | |||
15 | B | 378 | 329 | 101.46 |
A | B | C |
---|---|---|
1.29817 | 0.32114 | 0.28412 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.550 |
O2 | 0.000 | 1.211 | -0.258 |
O3 | 0.000 | -1.211 | -0.258 |
H4 | -0.905 | -0.077 | 1.204 |
H5 | 0.905 | 0.077 | 1.204 |
H6 | -0.859 | 1.097 | -0.789 |
H7 | 0.859 | -1.097 | -0.789 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4556 | 1.4556 | 1.1195 | 1.1195 | 1.9318 | 1.9318 | O2 | 1.4556 | 2.4221 | 2.1484 | 2.0594 | 1.0164 | 2.5190 | O3 | 1.4556 | 2.4221 | 2.0594 | 2.1484 | 2.5190 | 1.0164 | H4 | 1.1195 | 2.1484 | 2.0594 | 1.8170 | 2.3130 | 2.8499 | H5 | 1.1195 | 2.0594 | 2.1484 | 1.8170 | 2.8499 | 2.3130 | H6 | 1.9318 | 1.0164 | 2.5190 | 2.3130 | 2.8499 | 2.7864 | H7 | 1.9318 | 2.5190 | 1.0164 | 2.8499 | 2.3130 | 2.7864 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 101.309 | C1 | O3 | H7 | 101.309 | |
O2 | C1 | O3 | 112.611 | O2 | C1 | H4 | 112.434 | |
O2 | C1 | H5 | 105.467 | O3 | C1 | H4 | 105.467 | |
O3 | C1 | H5 | 112.434 | H4 | C1 | H5 | 108.491 |