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 | -492.009004 |
Energy at 298.15K | -492.012707 |
HF Energy | -491.553783 |
Nuclear repulsion energy | 94.003093 |
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' | 3552 | 3330 | 0.02 | |||
2 | A' | 3167 | 2969 | 29.53 | |||
3 | A' | 2800 | 2626 | 0.88 | |||
4 | A' | 1721 | 1614 | 103.28 | |||
5 | A' | 1445 | 1355 | 19.58 | |||
6 | A' | 1248 | 1171 | 28.82 | |||
7 | A' | 981 | 919 | 50.25 | |||
8 | A' | 745 | 699 | 59.55 | |||
9 | A' | 439 | 412 | 18.72 | |||
10 | A" | 1102 | 1034 | 5.03 | |||
11 | A" | 750 | 703 | 71.65 | |||
12 | A" | 352 | 330 | 38.51 |
A | B | C |
---|---|---|
1.92278 | 0.20124 | 0.18217 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.244 | 1.044 | 0.000 |
C2 | 0.000 | 0.775 | 0.000 |
S3 | -0.617 | -0.880 | 0.000 |
H4 | 1.373 | 2.056 | 0.000 |
H5 | -0.807 | 1.508 | 0.000 |
H6 | 0.594 | -1.440 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2732 | 2.6771 | 1.0197 | 2.1031 | 2.5677 | C2 | 1.2732 | 1.7658 | 1.8780 | 1.0903 | 2.2925 | S3 | 2.6771 | 1.7658 | 3.5466 | 2.3953 | 1.3339 | H4 | 1.0197 | 1.8780 | 3.5466 | 2.2479 | 3.5813 | H5 | 2.1031 | 1.0903 | 2.3953 | 2.2479 | 3.2634 | H6 | 2.5677 | 2.2925 | 1.3339 | 3.5813 | 3.2634 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.677 | N1 | C2 | H5 | 125.516 | |
C2 | N1 | H4 | 109.480 | C2 | S3 | H6 | 94.361 | |
S3 | C2 | H5 | 111.807 |