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 | -492.236465 |
Energy at 298.15K | -492.240117 |
HF Energy | -491.624123 |
Nuclear repulsion energy | 93.807606 |
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' | 3454 | 3454 | ||||
2 | A' | 3067 | 3067 | ||||
3 | A' | 2700 | 2700 | ||||
4 | A' | 1595 | 1595 | ||||
5 | A' | 1363 | 1363 | ||||
6 | A' | 1197 | 1197 | ||||
7 | A' | 924 | 924 | ||||
8 | A' | 712 | 712 | ||||
9 | A' | 419 | 419 | ||||
10 | A" | 1040 | 1040 | ||||
11 | A" | 722 | 722 | ||||
12 | A" | 371 | 371 |
A | B | C |
---|---|---|
1.90660 | 0.20082 | 0.18168 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.252 | 1.041 | 0.000 |
C2 | 0.000 | 0.773 | 0.000 |
S3 | -0.621 | -0.878 | 0.000 |
H4 | 1.386 | 2.053 | 0.000 |
H5 | -0.806 | 1.512 | 0.000 |
H6 | 0.600 | -1.440 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2800 | 2.6814 | 1.0216 | 2.1114 | 2.5651 | C2 | 1.2800 | 1.7646 | 1.8864 | 1.0936 | 2.2936 | S3 | 2.6814 | 1.7646 | 3.5528 | 2.3975 | 1.3445 | H4 | 1.0216 | 1.8864 | 3.5528 | 2.2579 | 3.5809 | H5 | 2.1114 | 1.0936 | 2.3975 | 2.2579 | 3.2703 | H6 | 2.5651 | 2.2936 | 1.3445 | 3.5809 | 3.2703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.661 | N1 | C2 | H5 | 125.457 | |
C2 | N1 | H4 | 109.580 | C2 | S3 | H6 | 94.100 | |
S3 | C2 | H5 | 111.882 |