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 | -153.532640 |
Energy at 298.15K | |
HF Energy | -152.928651 |
Nuclear repulsion energy | 75.355924 |
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 | 3136 | 3019 | 14.51 | |||
2 | A1 | 1562 | 1504 | 2.47 | |||
3 | A1 | 1317 | 1267 | 13.04 | |||
4 | A1 | 1173 | 1129 | 0.09 | |||
5 | A1 | 912 | 877 | 70.88 | |||
6 | A2 | 3214 | 3093 | 0.00 | |||
7 | A2 | 1185 | 1140 | 0.00 | |||
8 | A2 | 1062 | 1022 | 0.00 | |||
9 | B1 | 3229 | 3107 | 32.66 | |||
10 | B1 | 1183 | 1138 | 4.65 | |||
11 | B1 | 824 | 793 | 0.24 | |||
12 | B2 | 3128 | 3010 | 30.06 | |||
13 | B2 | 1522 | 1465 | 0.06 | |||
14 | B2 | 1181 | 1137 | 0.14 | |||
15 | B2 | 868 | 835 | 8.78 |
A | B | C |
---|---|---|
0.85724 | 0.74259 | 0.47410 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.853 |
C2 | 0.000 | 0.732 | -0.373 |
C3 | 0.000 | -0.732 | -0.373 |
H4 | 0.919 | 1.264 | -0.587 |
H5 | -0.919 | 1.264 | -0.587 |
H6 | -0.919 | -1.264 | -0.587 |
H7 | 0.919 | -1.264 | -0.587 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4285 | 1.4285 | 2.1252 | 2.1252 | 2.1252 | 2.1252 | C2 | 1.4285 | 1.4638 | 1.0832 | 1.0832 | 2.2076 | 2.2076 | C3 | 1.4285 | 1.4638 | 2.2076 | 2.2076 | 1.0832 | 1.0832 | H4 | 2.1252 | 1.0832 | 2.2076 | 1.8380 | 3.1255 | 2.5280 | H5 | 2.1252 | 1.0832 | 2.2076 | 1.8380 | 2.5280 | 3.1255 | H6 | 2.1252 | 2.2076 | 1.0832 | 3.1255 | 2.5280 | 1.8380 | H7 | 2.1252 | 2.2076 | 1.0832 | 2.5280 | 3.1255 | 1.8380 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.180 | O1 | C2 | H4 | 114.895 | |
O1 | C2 | H5 | 114.895 | O1 | C3 | C2 | 59.180 | |
O1 | C3 | H6 | 114.895 | O1 | C3 | H7 | 114.895 | |
C2 | O1 | C3 | 61.641 | C2 | C3 | H6 | 119.423 | |
C2 | C3 | H7 | 119.423 | C3 | C2 | H4 | 119.423 | |
C3 | C2 | H5 | 119.423 | H4 | C2 | H5 | 116.082 | |
H6 | C3 | H7 | 116.082 |