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 | -153.315691 |
Energy at 298.15K | |
HF Energy | -152.865406 |
Nuclear repulsion energy | 75.042065 |
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 | 3180 | 2997 | 9.25 | 176.64 | 0.10 | 0.18 |
2 | A1 | 1599 | 1506 | 2.45 | 3.95 | 0.75 | 0.86 |
3 | A1 | 1334 | 1257 | 8.86 | 20.63 | 0.15 | 0.26 |
4 | A1 | 1188 | 1119 | 0.12 | 3.12 | 0.39 | 0.56 |
5 | A1 | 922 | 869 | 56.27 | 11.11 | 0.75 | 0.85 |
6 | A2 | 3265 | 3077 | 0.00 | 95.00 | 0.75 | 0.86 |
7 | A2 | 1215 | 1144 | 0.00 | 5.00 | 0.75 | 0.86 |
8 | A2 | 1067 | 1005 | 0.00 | 0.11 | 0.75 | 0.86 |
9 | B1 | 3279 | 3090 | 43.27 | 13.03 | 0.75 | 0.86 |
10 | B1 | 1189 | 1120 | 2.34 | 14.84 | 0.75 | 0.86 |
11 | B1 | 844 | 795 | 0.02 | 8.77 | 0.75 | 0.86 |
12 | B2 | 3173 | 2989 | 27.26 | 8.11 | 0.75 | 0.86 |
13 | B2 | 1561 | 1470 | 0.62 | 6.28 | 0.75 | 0.86 |
14 | B2 | 1169 | 1101 | 3.03 | 3.63 | 0.75 | 0.86 |
15 | B2 | 873 | 823 | 10.29 | 4.53 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.84495 | 0.74105 | 0.46982 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.861 |
C2 | 0.000 | 0.732 | -0.376 |
C3 | 0.000 | -0.732 | -0.376 |
H4 | 0.920 | 1.269 | -0.595 |
H5 | -0.920 | 1.269 | -0.595 |
H6 | -0.920 | -1.269 | -0.595 |
H7 | 0.920 | -1.269 | -0.595 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4368 | 1.4368 | 2.1389 | 2.1389 | 2.1389 | 2.1389 | C2 | 1.4368 | 1.4634 | 1.0873 | 1.0873 | 2.2127 | 2.2127 | C3 | 1.4368 | 1.4634 | 2.2127 | 2.2127 | 1.0873 | 1.0873 | H4 | 2.1389 | 1.0873 | 2.2127 | 1.8392 | 3.1341 | 2.5377 | H5 | 2.1389 | 1.0873 | 2.2127 | 1.8392 | 2.5377 | 3.1341 | H6 | 2.1389 | 2.2127 | 1.0873 | 3.1341 | 2.5377 | 1.8392 | H7 | 2.1389 | 2.2127 | 1.0873 | 2.5377 | 3.1341 | 1.8392 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.386 | O1 | C2 | H4 | 115.158 | |
O1 | C2 | H5 | 115.158 | O1 | C3 | C2 | 59.386 | |
O1 | C3 | H6 | 115.158 | O1 | C3 | H7 | 115.158 | |
C2 | O1 | C3 | 61.227 | C2 | C3 | H6 | 119.605 | |
C2 | C3 | H7 | 119.605 | C3 | C2 | H4 | 119.605 | |
C3 | C2 | H5 | 119.605 | H4 | C2 | H5 | 115.504 | |
H6 | C3 | H7 | 115.504 |
Electronic state