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 | -153.622402 |
Energy at 298.15K | |
HF Energy | -153.474162 |
Nuclear repulsion energy | 75.122265 |
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 | 3150 | 2987 | 11.30 | 188.48 | 0.10 | 0.18 |
2 | A1 | 1588 | 1506 | 3.33 | 3.99 | 0.75 | 0.86 |
3 | A1 | 1322 | 1254 | 9.87 | 22.40 | 0.16 | 0.27 |
4 | A1 | 1177 | 1116 | 0.06 | 3.13 | 0.41 | 0.58 |
5 | A1 | 908 | 862 | 57.95 | 11.47 | 0.75 | 0.86 |
6 | A2 | 3225 | 3059 | 0.00 | 105.15 | 0.75 | 0.86 |
7 | A2 | 1204 | 1142 | 0.00 | 5.11 | 0.75 | 0.86 |
8 | A2 | 1058 | 1003 | 0.00 | 0.14 | 0.75 | 0.86 |
9 | B1 | 3240 | 3073 | 56.81 | 14.58 | 0.75 | 0.86 |
10 | B1 | 1184 | 1123 | 2.70 | 15.39 | 0.75 | 0.86 |
11 | B1 | 832 | 789 | 0.07 | 9.17 | 0.75 | 0.86 |
12 | B2 | 3142 | 2980 | 37.02 | 9.30 | 0.75 | 0.86 |
13 | B2 | 1550 | 1470 | 1.04 | 6.72 | 0.75 | 0.86 |
14 | B2 | 1161 | 1101 | 2.22 | 3.84 | 0.75 | 0.86 |
15 | B2 | 861 | 816 | 11.78 | 4.82 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.85116 | 0.73907 | 0.47078 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.857 |
C2 | 0.000 | 0.733 | -0.374 |
C3 | 0.000 | -0.733 | -0.374 |
H4 | 0.919 | 1.271 | -0.594 |
H5 | -0.919 | 1.271 | -0.594 |
H6 | -0.919 | -1.271 | -0.594 |
H7 | 0.919 | -1.271 | -0.594 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4325 | 1.4325 | 2.1371 | 2.1371 | 2.1371 | 2.1371 | C2 | 1.4325 | 1.4657 | 1.0876 | 1.0876 | 2.2158 | 2.2158 | C3 | 1.4325 | 1.4657 | 2.2158 | 2.2158 | 1.0876 | 1.0876 | H4 | 2.1371 | 1.0876 | 2.2158 | 1.8377 | 3.1373 | 2.5427 | H5 | 2.1371 | 1.0876 | 2.2158 | 1.8377 | 2.5427 | 3.1373 | H6 | 2.1371 | 2.2158 | 1.0876 | 3.1373 | 2.5427 | 1.8377 | H7 | 2.1371 | 2.2158 | 1.0876 | 2.5427 | 3.1373 | 1.8377 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.231 | O1 | C2 | H4 | 115.307 | |
O1 | C2 | H5 | 115.307 | O1 | C3 | C2 | 59.231 | |
O1 | C3 | H6 | 115.307 | O1 | C3 | H7 | 115.307 | |
C2 | O1 | C3 | 61.538 | C2 | C3 | H6 | 119.679 | |
C2 | C3 | H7 | 119.679 | C3 | C2 | H4 | 119.679 | |
C3 | C2 | H5 | 119.679 | H4 | C2 | H5 | 115.310 | |
H6 | C3 | H7 | 115.310 |