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 | -153.406924 |
Energy at 298.15K | |
HF Energy | -152.898244 |
Nuclear repulsion energy | 74.978796 |
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 | 3099 | 2983 | ||||
2 | A1 | 1559 | 1501 | ||||
3 | A1 | 1304 | 1256 | ||||
4 | A1 | 1167 | 1124 | ||||
5 | A1 | 900 | 866 | ||||
6 | A2 | 3178 | 3059 | ||||
7 | A2 | 1187 | 1142 | ||||
8 | A2 | 1053 | 1014 | ||||
9 | B1 | 3192 | 3073 | ||||
10 | B1 | 1179 | 1134 | ||||
11 | B1 | 823 | 792 | ||||
12 | B2 | 3090 | 2974 | ||||
13 | B2 | 1520 | 1463 | ||||
14 | B2 | 1146 | 1103 | ||||
15 | B2 | 851 | 819 |
A | B | C |
---|---|---|
0.85255 | 0.73215 | 0.46944 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.855 |
C2 | 0.000 | 0.737 | -0.373 |
C3 | 0.000 | -0.737 | -0.373 |
H4 | 0.924 | 1.274 | -0.591 |
H5 | -0.924 | 1.274 | -0.591 |
H6 | -0.924 | -1.274 | -0.591 |
H7 | 0.924 | -1.274 | -0.591 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4328 | 1.4328 | 2.1374 | 2.1374 | 2.1374 | 2.1374 | C2 | 1.4328 | 1.4740 | 1.0909 | 1.0909 | 2.2240 | 2.2240 | C3 | 1.4328 | 1.4740 | 2.2240 | 2.2240 | 1.0909 | 1.0909 | H4 | 2.1374 | 1.0909 | 2.2240 | 1.8485 | 3.1481 | 2.5483 | H5 | 2.1374 | 1.0909 | 2.2240 | 1.8485 | 2.5483 | 3.1481 | H6 | 2.1374 | 2.2240 | 1.0909 | 3.1481 | 2.5483 | 1.8485 | H7 | 2.1374 | 2.2240 | 1.0909 | 2.5483 | 3.1481 | 1.8485 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.043 | O1 | C2 | H4 | 115.093 | |
O1 | C2 | H5 | 115.093 | O1 | C3 | C2 | 59.043 | |
O1 | C3 | H6 | 115.093 | O1 | C3 | H7 | 115.093 | |
C2 | O1 | C3 | 61.913 | C2 | C3 | H6 | 119.498 | |
C2 | C3 | H7 | 119.498 | C3 | C2 | H4 | 119.498 | |
C3 | C2 | H5 | 119.498 | H4 | C2 | H5 | 115.833 | |
H6 | C3 | H7 | 115.833 |