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 | -489.307592 |
Energy at 298.15K | -489.311202 |
HF Energy | -489.052056 |
Nuclear repulsion energy | 91.816252 |
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' | 3393 | 3161 | 0.82 | |||
2 | A' | 3161 | 2945 | 24.39 | |||
3 | A' | 2508 | 2337 | 7.20 | |||
4 | A' | 1694 | 1578 | 103.00 | |||
5 | A' | 1425 | 1327 | 26.56 | |||
6 | A' | 1214 | 1131 | 80.62 | |||
7 | A' | 932 | 868 | 48.83 | |||
8 | A' | 634 | 591 | 77.50 | |||
9 | A' | 418 | 389 | 11.79 | |||
10 | A" | 1127 | 1050 | 3.49 | |||
11 | A" | 756 | 705 | 97.14 | |||
12 | A" | 334 | 312 | 59.74 |
A | B | C |
---|---|---|
1.83136 | 0.19118 | 0.17311 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.242 | 1.077 | 0.000 |
C2 | 0.000 | 0.829 | 0.000 |
S3 | -0.623 | -0.915 | 0.000 |
H4 | 1.476 | 2.079 | 0.000 |
H5 | -0.833 | 1.529 | 0.000 |
H6 | 0.628 | -1.471 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2668 | 2.7292 | 1.0295 | 2.1237 | 2.6207 | C2 | 1.2668 | 1.8521 | 1.9346 | 1.0880 | 2.3837 | S3 | 2.7292 | 1.8521 | 3.6572 | 2.4536 | 1.3684 | H4 | 1.0295 | 1.9346 | 3.6572 | 2.3732 | 3.6502 | H5 | 2.1237 | 1.0880 | 2.4536 | 2.3732 | 3.3365 | H6 | 2.6207 | 2.3837 | 1.3684 | 3.6502 | 3.3365 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 120.945 | N1 | C2 | H5 | 128.638 | |
C2 | N1 | H4 | 114.401 | C2 | S3 | H6 | 94.290 | |
S3 | C2 | H5 | 110.417 |