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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -302.602987 |
Energy at 298.15K | |
HF Energy | -301.613504 |
Nuclear repulsion energy | 160.723814 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3101 | 3101 | 63.54 | |||
2 | A1 | 1976 | 1976 | 27.41 | |||
3 | A1 | 1494 | 1494 | 0.12 | |||
4 | A1 | 1203 | 1203 | 110.67 | |||
5 | A1 | 566 | 566 | 0.85 | |||
6 | A1 | 292 | 292 | 14.92 | |||
7 | A2 | 1053 | 1053 | 0.00 | |||
8 | A2 | 182 | 182 | 0.00 | |||
9 | B1 | 1061 | 1061 | 0.09 | |||
10 | B1 | 127 | 127 | 5.17 | |||
11 | B2 | 3080 | 3080 | 0.63 | |||
12 | B2 | 1898 | 1898 | 700.23 | |||
13 | B2 | 1434 | 1434 | 14.94 | |||
14 | B2 | 1158 | 1158 | 662.69 | |||
15 | B2 | 733 | 733 | 45.14 |
A | B | C |
---|---|---|
1.64335 | 0.08788 | 0.08342 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.391 |
C2 | 0.000 | 1.165 | -0.318 |
C3 | 0.000 | -1.165 | -0.318 |
O4 | 0.000 | 2.216 | 0.218 |
O5 | 0.000 | -2.216 | 0.218 |
H6 | 0.000 | 1.019 | -1.403 |
H7 | 0.000 | -1.019 | -1.403 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3637 | 1.3637 | 2.2232 | 2.2232 | 2.0629 | 2.0629 | C2 | 1.3637 | 2.3299 | 1.1804 | 3.4236 | 1.0946 | 2.4385 | C3 | 1.3637 | 2.3299 | 3.4236 | 1.1804 | 2.4385 | 1.0946 | O4 | 2.2232 | 1.1804 | 3.4236 | 4.4329 | 2.0154 | 3.6188 | O5 | 2.2232 | 3.4236 | 1.1804 | 4.4329 | 3.6188 | 2.0154 | H6 | 2.0629 | 1.0946 | 2.4385 | 2.0154 | 3.6188 | 2.0379 | H7 | 2.0629 | 2.4385 | 1.0946 | 3.6188 | 2.0154 | 2.0379 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 121.654 | O1 | C2 | H6 | 113.660 | |
O1 | C3 | O5 | 121.654 | C2 | O1 | C3 | 117.352 | |
O4 | C2 | H6 | 124.685 |