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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -640.515586 |
Energy at 298.15K | |
HF Energy | -640.323316 |
Nuclear repulsion energy | 260.020856 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3354 | 3354 | 14.02 | |||
2 | A' | 3245 | 3245 | 0.26 | |||
3 | A' | 3131 | 3131 | 0.03 | |||
4 | A' | 1635 | 1635 | 29.37 | |||
5 | A' | 1521 | 1521 | 12.55 | |||
6 | A' | 1411 | 1411 | 5.12 | |||
7 | A' | 1042 | 1042 | 34.80 | |||
8 | A' | 939 | 939 | 93.37 | |||
9 | A' | 898 | 898 | 64.60 | |||
10 | A' | 631 | 631 | 68.07 | |||
11 | A' | 556 | 556 | 146.09 | |||
12 | A' | 408 | 408 | 11.31 | |||
13 | A' | 343 | 343 | 47.29 | |||
14 | A' | 248 | 248 | 3.37 | |||
15 | A" | 3485 | 3485 | 18.46 | |||
16 | A" | 3250 | 3250 | 0.36 | |||
17 | A" | 1529 | 1529 | 11.46 | |||
18 | A" | 1199 | 1199 | 55.96 | |||
19 | A" | 1038 | 1038 | 18.63 | |||
20 | A" | 989 | 989 | 0.34 | |||
21 | A" | 299 | 299 | 0.17 | |||
22 | A" | 241 | 241 | 12.32 | |||
23 | A" | 160 | 160 | 8.89 | |||
24 | A" | 147 | 147 | 47.54 |
A | B | C |
---|---|---|
0.13267 | 0.12858 | 0.12837 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.543 | 1.673 | 0.000 |
S2 | -0.123 | -0.145 | 0.000 |
N3 | 1.672 | 0.034 | 0.000 |
O4 | -0.543 | -0.815 | 1.376 |
O5 | -0.543 | -0.815 | -1.376 |
H6 | -1.627 | 1.764 | 0.000 |
H7 | -0.099 | 2.092 | 0.899 |
H8 | -0.099 | 2.092 | -0.899 |
H9 | 2.021 | -0.432 | 0.849 |
H10 | 2.021 | -0.432 | -0.849 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8658 | 2.7560 | 2.8435 | 2.8435 | 1.0872 | 1.0866 | 1.0866 | 3.4248 | 3.4248 | S2 | 1.8658 | 1.8041 | 1.5874 | 1.5874 | 2.4302 | 2.4103 | 2.4103 | 2.3236 | 2.3236 | N3 | 2.7560 | 1.8041 | 2.7429 | 2.7429 | 3.7252 | 2.8599 | 2.8599 | 1.0292 | 1.0292 | O4 | 2.8435 | 1.5874 | 2.7429 | 2.7518 | 3.1179 | 2.9792 | 3.7179 | 2.6458 | 3.4163 | O5 | 2.8435 | 1.5874 | 2.7429 | 2.7518 | 3.1179 | 3.7179 | 2.9792 | 3.4163 | 2.6458 | H6 | 1.0872 | 2.4302 | 3.7252 | 3.1179 | 3.1179 | 1.8026 | 1.8026 | 4.3418 | 4.3418 | H7 | 1.0866 | 2.4103 | 2.8599 | 2.9792 | 3.7179 | 1.8026 | 1.7978 | 3.2966 | 3.7308 | H8 | 1.0866 | 2.4103 | 2.8599 | 3.7179 | 2.9792 | 1.8026 | 1.7978 | 3.7308 | 3.2966 | H9 | 3.4248 | 2.3236 | 1.0292 | 2.6458 | 3.4163 | 4.3418 | 3.2966 | 3.7308 | 1.6973 | H10 | 3.4248 | 2.3236 | 1.0292 | 3.4163 | 2.6458 | 4.3418 | 3.7308 | 3.2966 | 1.6973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 97.340 | C1 | S2 | O4 | 110.606 | |
C1 | S2 | O5 | 110.606 | S2 | C1 | H6 | 107.837 | |
S2 | C1 | H7 | 106.446 | S2 | C1 | H8 | 106.446 | |
S2 | N3 | H9 | 106.990 | S2 | N3 | H10 | 106.990 | |
N3 | S2 | O4 | 107.785 | N3 | S2 | O5 | 107.785 | |
O4 | S2 | O5 | 120.174 | H6 | C1 | H7 | 112.039 | |
H6 | C1 | H8 | 112.039 | H7 | C1 | H8 | 111.636 | |
H9 | N3 | H10 | 111.083 |