Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -491.950955 |
Energy at 298.15K | -491.954696 |
HF Energy | -491.566254 |
Nuclear repulsion energy | 94.868239 |
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' | 3823 | 3531 | 63.26 | |||
2 | A' | 3692 | 3410 | 108.01 | |||
3 | A' | 3230 | 2984 | 19.94 | |||
4 | A' | 1729 | 1597 | 239.05 | |||
5 | A' | 1551 | 1433 | 222.11 | |||
6 | A' | 1379 | 1274 | 201.89 | |||
7 | A' | 1205 | 1113 | 35.15 | |||
8 | A' | 933 | 862 | 26.32 | |||
9 | A' | 455 | 421 | 1.94 | |||
10 | A" | 1021 | 943 | 25.19 | |||
11 | A" | 649 | 599 | 12.62 | |||
12 | A" | 343 | 317 | 270.78 |
A | B | C |
---|---|---|
2.11519 | 0.20293 | 0.18516 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.635 | 0.000 |
S2 | -0.773 | -0.806 | 0.000 |
N3 | 1.323 | 0.822 | 0.000 |
H4 | -0.557 | 1.569 | 0.000 |
H5 | 1.938 | 0.025 | 0.000 |
H6 | 1.728 | 1.742 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6351 | 1.3367 | 1.0882 | 2.0320 | 2.0525 | S2 | 1.6351 | 2.6548 | 2.3851 | 2.8363 | 3.5707 | N3 | 1.3367 | 2.6548 | 2.0237 | 1.0068 | 1.0046 | H4 | 1.0882 | 2.3851 | 2.0237 | 2.9349 | 2.2923 | H5 | 2.0320 | 2.8363 | 1.0068 | 2.9349 | 1.7293 | H6 | 2.0525 | 3.5707 | 1.0046 | 2.2923 | 1.7293 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.581 | C1 | N3 | H6 | 121.844 | |
S2 | C1 | N3 | 126.297 | S2 | C1 | H4 | 120.962 | |
H5 | N3 | H6 | 118.576 |