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 | -492.039546 |
Energy at 298.15K | -492.043098 |
HF Energy | -491.579561 |
Nuclear repulsion energy | 94.405604 |
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' | 3805 | 3553 | 55.21 | |||
2 | A' | 3661 | 3419 | 91.36 | |||
3 | A' | 3194 | 2982 | 20.36 | |||
4 | A' | 1695 | 1583 | 194.38 | |||
5 | A' | 1506 | 1406 | 203.69 | |||
6 | A' | 1333 | 1245 | 240.59 | |||
7 | A' | 1175 | 1097 | 24.20 | |||
8 | A' | 908 | 848 | 15.17 | |||
9 | A' | 444 | 415 | 1.14 | |||
10 | A" | 970 | 906 | 37.77 | |||
11 | A" | 593 | 554 | 0.67 | |||
12 | A" | 233 | 218 | 236.34 |
A | B | C |
---|---|---|
2.09068 | 0.20085 | 0.18325 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.637 | 0.000 |
S2 | -0.781 | -0.806 | 0.000 |
N3 | 1.337 | 0.820 | 0.000 |
H4 | -0.550 | 1.576 | 0.000 |
H5 | 1.951 | 0.021 | 0.000 |
H6 | 1.740 | 1.741 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6413 | 1.3490 | 1.0879 | 2.0456 | 2.0602 | S2 | 1.6413 | 2.6698 | 2.3932 | 2.8540 | 3.5835 | N3 | 1.3490 | 2.6698 | 2.0327 | 1.0075 | 1.0054 | H4 | 1.0879 | 2.3932 | 2.0327 | 2.9448 | 2.2961 | H5 | 2.0456 | 2.8540 | 1.0075 | 2.9448 | 1.7326 | H6 | 2.0602 | 3.5835 | 1.0054 | 2.2961 | 1.7326 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.780 | C1 | N3 | H6 | 121.420 | |
S2 | C1 | N3 | 126.183 | S2 | C1 | H4 | 121.200 | |
H5 | N3 | H6 | 118.801 |