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 | -153.743429 |
Energy at 298.15K | |
HF Energy | -153.537557 |
Nuclear repulsion energy | 75.346697 |
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 | 3129 | 3002 | 16.06 | 242.30 | 0.06 | 0.11 |
2 | A1 | 1551 | 1488 | 2.08 | 2.47 | 0.36 | 0.53 |
3 | A1 | 1306 | 1253 | 13.53 | 30.77 | 0.10 | 0.19 |
4 | A1 | 1154 | 1107 | 0.04 | 4.70 | 0.13 | 0.24 |
5 | A1 | 892 | 855 | 71.39 | 8.00 | 0.75 | 0.86 |
6 | A2 | 3204 | 3074 | 0.00 | 105.70 | 0.75 | 0.86 |
7 | A2 | 1185 | 1137 | 0.00 | 0.81 | 0.75 | 0.86 |
8 | A2 | 1054 | 1011 | 0.00 | 0.02 | 0.75 | 0.86 |
9 | B1 | 3218 | 3088 | 34.24 | 21.46 | 0.75 | 0.86 |
10 | B1 | 1176 | 1128 | 3.93 | 3.21 | 0.75 | 0.86 |
11 | B1 | 824 | 790 | 0.24 | 2.63 | 0.75 | 0.86 |
12 | B2 | 3121 | 2995 | 32.59 | 10.02 | 0.75 | 0.86 |
13 | B2 | 1518 | 1456 | 0.10 | 3.27 | 0.75 | 0.86 |
14 | B2 | 1173 | 1125 | 0.29 | 0.22 | 0.75 | 0.86 |
15 | B2 | 839 | 805 | 9.56 | 3.73 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.85339 | 0.74547 | 0.47372 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.856 |
C2 | 0.000 | 0.730 | -0.375 |
C3 | 0.000 | -0.730 | -0.375 |
H4 | 0.917 | 1.262 | -0.589 |
H5 | -0.917 | 1.262 | -0.589 |
H6 | -0.917 | -1.262 | -0.589 |
H7 | 0.917 | -1.262 | -0.589 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4311 | 1.4311 | 2.1263 | 2.1263 | 2.1263 | 2.1263 | C2 | 1.4311 | 1.4607 | 1.0815 | 1.0815 | 2.2038 | 2.2038 | C3 | 1.4311 | 1.4607 | 2.2038 | 2.2038 | 1.0815 | 1.0815 | H4 | 2.1263 | 1.0815 | 2.2038 | 1.8342 | 3.1202 | 2.5242 | H5 | 2.1263 | 1.0815 | 2.2038 | 1.8342 | 2.5242 | 3.1202 | H6 | 2.1263 | 2.2038 | 1.0815 | 3.1202 | 2.5242 | 1.8342 | H7 | 2.1263 | 2.2038 | 1.0815 | 2.5242 | 3.1202 | 1.8342 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.313 | O1 | C2 | H4 | 114.904 | |
O1 | C2 | H5 | 114.904 | O1 | C3 | C2 | 59.313 | |
O1 | C3 | H6 | 114.904 | O1 | C3 | H7 | 114.904 | |
C2 | O1 | C3 | 61.374 | C2 | C3 | H6 | 119.452 | |
C2 | C3 | H7 | 119.452 | C3 | C2 | H4 | 119.452 | |
C3 | C2 | H5 | 119.452 | H4 | C2 | H5 | 115.987 | |
H6 | C3 | H7 | 115.987 |