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 | -492.095668 |
Energy at 298.15K | -492.099312 |
HF Energy | -491.586142 |
Nuclear repulsion energy | 92.986128 |
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' | 3427 | 3348 | ||||
2 | A' | 3090 | 3018 | ||||
3 | A' | 2724 | 2661 | ||||
4 | A' | 1637 | 1599 | ||||
5 | A' | 1410 | 1377 | ||||
6 | A' | 1232 | 1204 | ||||
7 | A' | 957 | 935 | ||||
8 | A' | 732 | 716 | ||||
9 | A' | 434 | 424 | ||||
10 | A" | 1061 | 1037 | ||||
11 | A" | 737 | 720 | ||||
12 | A" | 371 | 362 |
A | B | C |
---|---|---|
1.86582 | 0.19755 | 0.17864 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.264 | 1.047 | 0.000 |
C2 | 0.000 | 0.781 | 0.000 |
S3 | -0.627 | -0.885 | 0.000 |
H4 | 1.395 | 2.069 | 0.000 |
H5 | -0.816 | 1.528 | 0.000 |
H6 | 0.604 | -1.455 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2922 | 2.7039 | 1.0299 | 2.1347 | 2.5882 | C2 | 1.2922 | 1.7795 | 1.8988 | 1.1061 | 2.3160 | S3 | 2.7039 | 1.7795 | 3.5795 | 2.4197 | 1.3573 | H4 | 1.0299 | 1.8988 | 3.5795 | 2.2759 | 3.6117 | H5 | 2.1347 | 1.1061 | 2.4197 | 2.2759 | 3.3036 | H6 | 2.5882 | 2.3160 | 1.3573 | 3.6117 | 3.3036 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.553 | N1 | C2 | H5 | 125.599 | |
C2 | N1 | H4 | 109.198 | C2 | S3 | H6 | 94.217 | |
S3 | C2 | H5 | 111.848 |