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 | -492.252312 |
Energy at 298.15K | -492.255891 |
HF Energy | -491.642939 |
Nuclear repulsion energy | 94.327137 |
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' | 3709 | 3610 | 0.00 | |||
2 | A' | 3563 | 3468 | 0.00 | |||
3 | A' | 3096 | 3013 | 0.00 | |||
4 | A' | 1632 | 1588 | 0.00 | |||
5 | A' | 1452 | 1413 | 0.00 | |||
6 | A' | 1302 | 1267 | 0.00 | |||
7 | A' | 1131 | 1100 | 0.00 | |||
8 | A' | 884 | 860 | 0.00 | |||
9 | A' | 428 | 416 | 0.00 | |||
10 | A" | 950 | 924 | 0.00 | |||
11 | A" | 615 | 599 | 0.00 | |||
12 | A" | 260 | 253 | 0.00 |
A | B | C |
---|---|---|
2.06523 | 0.20111 | 0.18326 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.643 | 0.000 |
S2 | -0.781 | -0.806 | 0.000 |
N3 | 1.338 | 0.815 | 0.000 |
H4 | -0.546 | 1.588 | 0.000 |
H5 | 1.938 | 0.005 | 0.000 |
H6 | 1.747 | 1.734 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6457 | 1.3487 | 1.0914 | 2.0402 | 2.0601 | S2 | 1.6457 | 2.6677 | 2.4047 | 2.8373 | 3.5839 | N3 | 1.3487 | 2.6677 | 2.0362 | 1.0086 | 1.0061 | H4 | 1.0914 | 2.4047 | 2.0362 | 2.9457 | 2.2983 | H5 | 2.0402 | 2.8373 | 1.0086 | 2.9457 | 1.7400 | H6 | 2.0601 | 3.5839 | 1.0061 | 2.2983 | 1.7400 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.174 | C1 | N3 | H6 | 121.374 | |
S2 | C1 | N3 | 125.689 | S2 | C1 | H4 | 121.617 | |
H5 | N3 | H6 | 119.452 |