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 | -191.298343 |
Energy at 298.15K | -191.302550 |
HF Energy | -190.724738 |
Nuclear repulsion energy | 108.600053 |
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 | 3194 | 2998 | 0.82 | |||
2 | A1 | 2022 | 1898 | 250.97 | |||
3 | A1 | 1501 | 1409 | 3.01 | |||
4 | A1 | 1094 | 1027 | 1.46 | |||
5 | A1 | 1081 | 1014 | 26.88 | |||
6 | A1 | 753 | 707 | 5.12 | |||
7 | A2 | 3274 | 3073 | 0.00 | |||
8 | A2 | 1202 | 1129 | 0.00 | |||
9 | A2 | 691 | 649 | 0.00 | |||
10 | B1 | 3285 | 3083 | 2.51 | |||
11 | B1 | 1147 | 1076 | 0.21 | |||
12 | B1 | 738 | 692 | 1.16 | |||
13 | B1 | 328 | 308 | 5.04 | |||
14 | B2 | 3192 | 2996 | 1.41 | |||
15 | B2 | 1479 | 1388 | 5.52 | |||
16 | B2 | 1132 | 1063 | 25.25 | |||
17 | B2 | 1020 | 958 | 106.25 | |||
18 | B2 | 523 | 491 | 3.15 |
A | B | C |
---|---|---|
0.67833 | 0.24727 | 0.19538 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.384 |
O2 | 0.000 | 0.000 | 1.585 |
C3 | 0.000 | 0.785 | -0.860 |
C4 | 0.000 | -0.785 | -0.860 |
H5 | 0.915 | 1.287 | -1.165 |
H6 | -0.915 | 1.287 | -1.165 |
H7 | -0.915 | -1.287 | -1.165 |
H8 | 0.915 | -1.287 | -1.165 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2016 | 1.4709 | 1.4709 | 2.2116 | 2.2116 | 2.2116 | 2.2116 | O2 | 1.2016 | 2.5683 | 2.5683 | 3.1712 | 3.1712 | 3.1712 | 3.1712 | C3 | 1.4709 | 2.5683 | 1.5705 | 1.0869 | 1.0869 | 2.2858 | 2.2858 | C4 | 1.4709 | 2.5683 | 1.5705 | 2.2858 | 2.2858 | 1.0869 | 1.0869 | H5 | 2.2116 | 3.1712 | 1.0869 | 2.2858 | 1.8291 | 3.1583 | 2.5748 | H6 | 2.2116 | 3.1712 | 1.0869 | 2.2858 | 1.8291 | 2.5748 | 3.1583 | H7 | 2.2116 | 3.1712 | 2.2858 | 1.0869 | 3.1583 | 2.5748 | 1.8291 | H8 | 2.2116 | 3.1712 | 2.2858 | 1.0869 | 2.5748 | 3.1583 | 1.8291 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 57.733 | C1 | C3 | H5 | 118.925 | |
C1 | C3 | H6 | 118.925 | C1 | C4 | C3 | 57.733 | |
C1 | C4 | H7 | 118.925 | C1 | C4 | H8 | 118.925 | |
O2 | C1 | C3 | 147.733 | O2 | C1 | C4 | 147.733 | |
C3 | C1 | C4 | 64.534 | C3 | C4 | H7 | 117.516 | |
C3 | C4 | H8 | 117.516 | C4 | C3 | H5 | 117.516 | |
C4 | C3 | H6 | 117.516 | H5 | C3 | H6 | 114.581 | |
H7 | C4 | H8 | 114.581 |