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 | -492.212056 |
Energy at 298.15K | -492.215733 |
HF Energy | -491.617558 |
Nuclear repulsion energy | 94.076115 |
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' | 3483 | 3322 | ||||
2 | A' | 3073 | 2931 | ||||
3 | A' | 2688 | 2563 | ||||
4 | A' | 1627 | 1552 | ||||
5 | A' | 1380 | 1316 | ||||
6 | A' | 1202 | 1146 | ||||
7 | A' | 935 | 891 | ||||
8 | A' | 721 | 688 | ||||
9 | A' | 422 | 403 | ||||
10 | A" | 1049 | 1001 | ||||
11 | A" | 724 | 690 | ||||
12 | A" | 374 | 356 |
A | B | C |
---|---|---|
1.92126 | 0.20196 | 0.18275 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.247 | 1.039 | 0.000 |
C2 | 0.000 | 0.769 | 0.000 |
S3 | -0.619 | -0.876 | 0.000 |
H4 | 1.384 | 2.051 | 0.000 |
H5 | -0.804 | 1.510 | 0.000 |
H6 | 0.597 | -1.445 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2756 | 2.6735 | 1.0205 | 2.1043 | 2.5674 | C2 | 1.2756 | 1.7575 | 1.8861 | 1.0936 | 2.2930 | S3 | 2.6735 | 1.7575 | 3.5461 | 2.3931 | 1.3428 | H4 | 1.0205 | 1.8861 | 3.5461 | 2.2541 | 3.5826 | H5 | 2.1043 | 1.0936 | 2.3931 | 2.2541 | 3.2704 | H6 | 2.5674 | 2.2930 | 1.3428 | 3.5826 | 3.2704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.844 | N1 | C2 | H5 | 125.121 | |
C2 | N1 | H4 | 109.965 | C2 | S3 | H6 | 94.451 | |
S3 | C2 | H5 | 112.036 |