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 | -153.439131 |
Energy at 298.15K | |
HF Energy | -152.899554 |
Nuclear repulsion energy | 75.493538 |
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 | 3157 | 3157 | 8.91 | |||
2 | A1 | 1586 | 1586 | 2.25 | |||
3 | A1 | 1338 | 1338 | 15.71 | |||
4 | A1 | 1199 | 1199 | 0.01 | |||
5 | A1 | 935 | 935 | 67.28 | |||
6 | A2 | 3240 | 3240 | 0.00 | |||
7 | A2 | 1205 | 1205 | 0.00 | |||
8 | A2 | 1077 | 1077 | 0.00 | |||
9 | B1 | 3254 | 3254 | 50.06 | |||
10 | B1 | 1208 | 1208 | 5.27 | |||
11 | B1 | 840 | 840 | 0.06 | |||
12 | B2 | 3148 | 3148 | 32.67 | |||
13 | B2 | 1542 | 1542 | 0.02 | |||
14 | B2 | 1173 | 1173 | 2.67 | |||
15 | B2 | 910 | 910 | 7.45 |
A | B | C |
---|---|---|
0.87029 | 0.73723 | 0.47622 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.845 |
C2 | 0.000 | 0.735 | -0.368 |
C3 | 0.000 | -0.735 | -0.368 |
H4 | 0.921 | 1.269 | -0.586 |
H5 | -0.921 | 1.269 | -0.586 |
H6 | -0.921 | -1.269 | -0.586 |
H7 | 0.921 | -1.269 | -0.586 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4190 | 1.4190 | 2.1226 | 2.1226 | 2.1226 | 2.1226 | C2 | 1.4190 | 1.4697 | 1.0863 | 1.0863 | 2.2156 | 2.2156 | C3 | 1.4190 | 1.4697 | 2.2156 | 2.2156 | 1.0863 | 1.0863 | H4 | 2.1226 | 1.0863 | 2.2156 | 1.8418 | 3.1352 | 2.5371 | H5 | 2.1226 | 1.0863 | 2.2156 | 1.8418 | 2.5371 | 3.1352 | H6 | 2.1226 | 2.2156 | 1.0863 | 3.1352 | 2.5371 | 1.8418 | H7 | 2.1226 | 2.2156 | 1.0863 | 2.5371 | 3.1352 | 1.8418 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 58.811 | O1 | C2 | H4 | 115.180 | |
O1 | C2 | H5 | 115.180 | O1 | C3 | C2 | 58.811 | |
O1 | C3 | H6 | 115.180 | O1 | C3 | H7 | 115.180 | |
C2 | O1 | C3 | 62.378 | C2 | C3 | H6 | 119.427 | |
C2 | C3 | H7 | 119.427 | C3 | C2 | H4 | 119.427 | |
C3 | C2 | H5 | 119.427 | H4 | C2 | H5 | 115.931 | |
H6 | C3 | H7 | 115.931 |