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 | -492.256900 |
Energy at 298.15K | -492.260590 |
HF Energy | -491.596485 |
Nuclear repulsion energy | 93.773033 |
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' | 3479 | 3345 | ||||
2 | A' | 3075 | 2957 | ||||
3 | A' | 2754 | 2648 | ||||
4 | A' | 1620 | 1557 | ||||
5 | A' | 1395 | 1342 | ||||
6 | A' | 1221 | 1174 | ||||
7 | A' | 950 | 914 | ||||
8 | A' | 726 | 698 | ||||
9 | A' | 431 | 415 | ||||
10 | A" | 1054 | 1013 | ||||
11 | A" | 731 | 703 | ||||
12 | A" | 368 | 354 |
A | B | C |
---|---|---|
1.89435 | 0.20094 | 0.18167 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.255 | 1.037 | 0.000 |
C2 | 0.000 | 0.775 | 0.000 |
S3 | -0.622 | -0.878 | 0.000 |
H4 | 1.376 | 2.053 | 0.000 |
H5 | -0.810 | 1.517 | 0.000 |
H6 | 0.601 | -1.427 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2816 | 2.6812 | 1.0230 | 2.1198 | 2.5486 | C2 | 1.2816 | 1.7668 | 1.8770 | 1.0980 | 2.2824 | S3 | 2.6812 | 1.7668 | 3.5468 | 2.4023 | 1.3399 | H4 | 1.0230 | 1.8770 | 3.5468 | 2.2504 | 3.5643 | H5 | 2.1198 | 1.0980 | 2.4023 | 2.2504 | 3.2638 | H6 | 2.5486 | 2.2824 | 1.3399 | 3.5643 | 3.2638 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.373 | N1 | C2 | H5 | 125.776 | |
C2 | N1 | H4 | 108.549 | C2 | S3 | H6 | 93.543 | |
S3 | C2 | H5 | 111.851 |