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 | -627.658088 |
Energy at 298.15K | |
HF Energy | -626.568396 |
Nuclear repulsion energy | 275.203326 |
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 | 3167 | 3167 | ||||
2 | A1 | 3064 | 3064 | ||||
3 | A1 | 1466 | 1466 | ||||
4 | A1 | 1358 | 1358 | ||||
5 | A1 | 1180 | 1180 | ||||
6 | A1 | 1008 | 1008 | ||||
7 | A1 | 697 | 697 | ||||
8 | A1 | 492 | 492 | ||||
9 | A1 | 270 | 270 | ||||
10 | A2 | 3171 | 3171 | ||||
11 | A2 | 1451 | 1451 | ||||
12 | A2 | 928 | 928 | ||||
13 | A2 | 297 | 297 | ||||
14 | A2 | 179 | 179 | ||||
15 | B1 | 3175 | 3175 | ||||
16 | B1 | 1470 | 1470 | ||||
17 | B1 | 1377 | 1377 | ||||
18 | B1 | 988 | 988 | ||||
19 | B1 | 360 | 360 | ||||
20 | B1 | 212 | 212 | ||||
21 | B2 | 3166 | 3166 | ||||
22 | B2 | 3062 | 3062 | ||||
23 | B2 | 1457 | 1457 | ||||
24 | B2 | 1342 | 1342 | ||||
25 | B2 | 940 | 940 | ||||
26 | B2 | 755 | 755 | ||||
27 | B2 | 458 | 458 |
A | B | C |
---|---|---|
0.15321 | 0.14277 | 0.13910 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.191 |
O2 | -1.253 | 0.000 | 0.908 |
O3 | 1.253 | 0.000 | 0.908 |
C4 | 0.000 | 1.394 | -0.913 |
C5 | 0.000 | -1.394 | -0.913 |
H6 | 0.000 | 2.275 | -0.272 |
H7 | 0.000 | -2.275 | -0.272 |
H8 | 0.901 | 1.371 | -1.523 |
H9 | -0.901 | 1.371 | -1.523 |
H10 | -0.901 | -1.371 | -1.523 |
H11 | 0.901 | -1.371 | -1.523 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4431 | 1.4431 | 1.7778 | 1.7778 | 2.3217 | 2.3217 | 2.3729 | 2.3729 | 2.3729 | 2.3729 | O2 | 1.4431 | 2.5051 | 2.6125 | 2.6125 | 2.8526 | 2.8526 | 3.5252 | 2.8129 | 2.8129 | 3.5252 | O3 | 1.4431 | 2.5051 | 2.6125 | 2.6125 | 2.8526 | 2.8526 | 2.8129 | 3.5252 | 3.5252 | 2.8129 | C4 | 1.7778 | 2.6125 | 2.6125 | 2.7870 | 1.0896 | 3.7240 | 1.0885 | 1.0885 | 2.9713 | 2.9713 | C5 | 1.7778 | 2.6125 | 2.6125 | 2.7870 | 3.7240 | 1.0896 | 2.9713 | 2.9713 | 1.0885 | 1.0885 | H6 | 2.3217 | 2.8526 | 2.8526 | 1.0896 | 3.7240 | 4.5500 | 1.7868 | 1.7868 | 3.9587 | 3.9587 | H7 | 2.3217 | 2.8526 | 2.8526 | 3.7240 | 1.0896 | 4.5500 | 3.9587 | 3.9587 | 1.7868 | 1.7868 | H8 | 2.3729 | 3.5252 | 2.8129 | 1.0885 | 2.9713 | 1.7868 | 3.9587 | 1.8024 | 3.2818 | 2.7426 | H9 | 2.3729 | 2.8129 | 3.5252 | 1.0885 | 2.9713 | 1.7868 | 3.9587 | 1.8024 | 2.7426 | 3.2818 | H10 | 2.3729 | 2.8129 | 3.5252 | 2.9713 | 1.0885 | 3.9587 | 1.7868 | 3.2818 | 2.7426 | 1.8024 | H11 | 2.3729 | 3.5252 | 2.8129 | 2.9713 | 1.0885 | 3.9587 | 1.7868 | 2.7426 | 3.2818 | 1.8024 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 105.611 | S1 | C4 | H8 | 109.393 | |
S1 | C4 | H9 | 109.393 | S1 | C5 | H7 | 105.611 | |
S1 | C5 | H10 | 109.393 | S1 | C5 | H11 | 109.393 | |
O2 | S1 | O3 | 120.447 | O2 | S1 | C4 | 107.962 | |
O2 | S1 | C5 | 107.962 | O3 | S1 | C4 | 107.962 | |
O3 | S1 | C5 | 107.962 | C4 | S1 | C5 | 103.227 | |
H6 | C4 | H8 | 110.241 | H6 | C4 | H9 | 110.241 | |
H7 | C5 | H10 | 110.241 | H7 | C5 | H11 | 110.241 | |
H8 | C4 | H9 | 111.769 | H10 | C5 | H11 | 111.769 |