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 | -515.237375 |
Energy at 298.15K | -515.243250 |
HF Energy | -514.620906 |
Nuclear repulsion energy | 151.678085 |
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 | 3196 | 3196 | 4.30 | |||
2 | A1 | 3060 | 3060 | 23.82 | |||
3 | A1 | 1496 | 1496 | 0.01 | |||
4 | A1 | 1407 | 1407 | 4.18 | |||
5 | A1 | 1336 | 1336 | 87.65 | |||
6 | A1 | 1034 | 1034 | 0.81 | |||
7 | A1 | 720 | 720 | 0.03 | |||
8 | A1 | 372 | 372 | 0.27 | |||
9 | A2 | 3124 | 3124 | 0.00 | |||
10 | A2 | 1472 | 1472 | 0.00 | |||
11 | A2 | 926 | 926 | 0.00 | |||
12 | A2 | 93 | 93 | 0.00 | |||
13 | B1 | 3130 | 3130 | 24.19 | |||
14 | B1 | 1492 | 1492 | 17.67 | |||
15 | B1 | 1078 | 1078 | 0.18 | |||
16 | B1 | 439 | 439 | 1.71 | |||
17 | B1 | 164 | 164 | 0.64 | |||
18 | B2 | 3194 | 3194 | 8.66 | |||
19 | B2 | 3055 | 3055 | 5.23 | |||
20 | B2 | 1464 | 1464 | 5.21 | |||
21 | B2 | 1402 | 1402 | 11.93 | |||
22 | B2 | 1241 | 1241 | 7.13 | |||
23 | B2 | 945 | 945 | 0.90 | |||
24 | B2 | 388 | 388 | 1.68 |
A | B | C |
---|---|---|
0.28900 | 0.16126 | 0.10771 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.253 |
S2 | 0.000 | 0.000 | 1.385 |
C3 | 0.000 | 1.274 | -1.072 |
C4 | 0.000 | -1.274 | -1.072 |
H5 | 0.000 | 2.166 | -0.431 |
H6 | 0.000 | -2.166 | -0.431 |
H7 | 0.888 | 1.295 | -1.731 |
H8 | -0.888 | 1.295 | -1.731 |
H9 | -0.888 | -1.295 | -1.731 |
H10 | 0.888 | -1.295 | -1.731 |
C1 | S2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.6383 | 1.5143 | 1.5143 | 2.1736 | 2.1736 | 2.1561 | 2.1561 | 2.1561 | 2.1561 | S2 | 1.6383 | 2.7678 | 2.7678 | 2.8268 | 2.8268 | 3.4893 | 3.4893 | 3.4893 | 3.4893 | C3 | 1.5143 | 2.7678 | 2.5474 | 1.0990 | 3.4992 | 1.1061 | 1.1061 | 2.7963 | 2.7963 | C4 | 1.5143 | 2.7678 | 2.5474 | 3.4992 | 1.0990 | 2.7963 | 2.7963 | 1.1061 | 1.1061 | H5 | 2.1736 | 2.8268 | 1.0990 | 3.4992 | 4.3326 | 1.7997 | 1.7997 | 3.8022 | 3.8022 | H6 | 2.1736 | 2.8268 | 3.4992 | 1.0990 | 4.3326 | 3.8022 | 3.8022 | 1.7997 | 1.7997 | H7 | 2.1561 | 3.4893 | 1.1061 | 2.7963 | 1.7997 | 3.8022 | 1.7765 | 3.1401 | 2.5892 | H8 | 2.1561 | 3.4893 | 1.1061 | 2.7963 | 1.7997 | 3.8022 | 1.7765 | 2.5892 | 3.1401 | H9 | 2.1561 | 3.4893 | 2.7963 | 1.1061 | 3.8022 | 1.7997 | 3.1401 | 2.5892 | 1.7765 | H10 | 2.1561 | 3.4893 | 2.7963 | 1.1061 | 3.8022 | 1.7997 | 2.5892 | 3.1401 | 1.7765 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 111.569 | C1 | C3 | H7 | 109.756 | |
C1 | C3 | H8 | 109.756 | C1 | C4 | H6 | 111.569 | |
C1 | C4 | H9 | 109.756 | C1 | C4 | H10 | 109.756 | |
S2 | C1 | C3 | 122.740 | S2 | C1 | C4 | 122.740 | |
C3 | C1 | C4 | 114.520 | H5 | C3 | H7 | 109.398 | |
H5 | C3 | H8 | 109.398 | H6 | C4 | H9 | 109.398 | |
H6 | C4 | H10 | 109.398 | H7 | C3 | H8 | 106.848 | |
H9 | C4 | H10 | 106.848 |