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 | -153.499486 |
Energy at 298.15K | |
HF Energy | -152.905316 |
Nuclear repulsion energy | 74.967898 |
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 | 3122 | 3002 | ||||
2 | A1 | 1557 | 1497 | ||||
3 | A1 | 1306 | 1256 | ||||
4 | A1 | 1166 | 1121 | ||||
5 | A1 | 896 | 861 | ||||
6 | A2 | 3203 | 3079 | ||||
7 | A2 | 1182 | 1137 | ||||
8 | A2 | 1053 | 1012 | ||||
9 | B1 | 3217 | 3093 | ||||
10 | B1 | 1179 | 1133 | ||||
11 | B1 | 823 | 791 | ||||
12 | B2 | 3114 | 2994 | ||||
13 | B2 | 1520 | 1461 | ||||
14 | B2 | 1153 | 1108 | ||||
15 | B2 | 845 | 812 |
A | B | C |
---|---|---|
0.84912 | 0.73446 | 0.46910 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.858 |
C2 | 0.000 | 0.736 | -0.374 |
C3 | 0.000 | -0.736 | -0.374 |
H4 | 0.923 | 1.271 | -0.595 |
H5 | -0.923 | 1.271 | -0.595 |
H6 | -0.923 | -1.271 | -0.595 |
H7 | 0.923 | -1.271 | -0.595 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4346 | 1.4346 | 2.1396 | 2.1396 | 2.1396 | 2.1396 | C2 | 1.4346 | 1.4723 | 1.0895 | 1.0895 | 2.2203 | 2.2203 | C3 | 1.4346 | 1.4723 | 2.2203 | 2.2203 | 1.0895 | 1.0895 | H4 | 2.1396 | 1.0895 | 2.2203 | 1.8461 | 3.1416 | 2.5419 | H5 | 2.1396 | 1.0895 | 2.2203 | 1.8461 | 2.5419 | 3.1416 | H6 | 2.1396 | 2.2203 | 1.0895 | 3.1416 | 2.5419 | 1.8461 | H7 | 2.1396 | 2.2203 | 1.0895 | 2.5419 | 3.1416 | 1.8461 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.127 | O1 | C2 | H4 | 115.237 | |
O1 | C2 | H5 | 115.237 | O1 | C3 | C2 | 59.127 | |
O1 | C3 | H6 | 115.237 | O1 | C3 | H7 | 115.237 | |
C2 | O1 | C3 | 61.747 | C2 | C3 | H6 | 119.397 | |
C2 | C3 | H7 | 119.397 | C3 | C2 | H4 | 119.397 | |
C3 | C2 | H5 | 119.397 | H4 | C2 | H5 | 115.814 | |
H6 | C3 | H7 | 115.814 |