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 | -492.219760 |
Energy at 298.15K | -492.223440 |
HF Energy | -491.621961 |
Nuclear repulsion energy | 93.892693 |
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' | 3468 | 3380 | ||||
2 | A' | 3081 | 3004 | ||||
3 | A' | 2700 | 2632 | ||||
4 | A' | 1635 | 1594 | ||||
5 | A' | 1385 | 1350 | ||||
6 | A' | 1209 | 1179 | ||||
7 | A' | 928 | 905 | ||||
8 | A' | 712 | 694 | ||||
9 | A' | 421 | 410 | ||||
10 | A" | 1062 | 1035 | ||||
11 | A" | 729 | 711 | ||||
12 | A" | 374 | 365 |
A | B | C |
---|---|---|
1.91583 | 0.20095 | 0.18188 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.246 | 1.044 | 0.000 |
C2 | 0.000 | 0.774 | 0.000 |
S3 | -0.618 | -0.880 | 0.000 |
H4 | 1.373 | 2.057 | 0.000 |
H5 | -0.808 | 1.509 | 0.000 |
H6 | 0.604 | -1.438 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2749 | 2.6796 | 1.0200 | 2.1056 | 2.5638 | C2 | 1.2749 | 1.7665 | 1.8787 | 1.0919 | 2.2932 | S3 | 2.6796 | 1.7665 | 3.5484 | 2.3971 | 1.3434 | H4 | 1.0200 | 1.8787 | 3.5484 | 2.2485 | 3.5779 | H5 | 2.1056 | 1.0919 | 2.3971 | 2.2485 | 3.2677 | H6 | 2.5638 | 2.2932 | 1.3434 | 3.5779 | 3.2677 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.713 | N1 | C2 | H5 | 125.478 | |
C2 | N1 | H4 | 109.391 | C2 | S3 | H6 | 94.025 | |
S3 | C2 | H5 | 111.809 |