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 | -492.199749 |
Energy at 298.15K | -492.203442 |
HF Energy | -491.625375 |
Nuclear repulsion energy | 94.188341 |
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' | 3516 | 3365 | 6.37 | |||
2 | A' | 3110 | 2977 | 17.57 | |||
3 | A' | 2732 | 2614 | 2.11 | |||
4 | A' | 1692 | 1620 | 142.29 | |||
5 | A' | 1407 | 1346 | 21.76 | |||
6 | A' | 1224 | 1172 | 24.41 | |||
7 | A' | 947 | 906 | 49.40 | |||
8 | A' | 726 | 695 | 63.79 | |||
9 | A' | 430 | 411 | 19.62 | |||
10 | A" | 1084 | 1037 | 2.77 | |||
11 | A" | 741 | 709 | 72.35 | |||
12 | A" | 359 | 344 | 28.28 |
A | B | C |
---|---|---|
1.93992 | 0.20188 | 0.18285 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.235 | 1.048 | 0.000 |
C2 | 0.000 | 0.772 | 0.000 |
S3 | -0.613 | -0.880 | 0.000 |
H4 | 1.370 | 2.056 | 0.000 |
H5 | -0.806 | 1.506 | 0.000 |
H6 | 0.602 | -1.447 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2657 | 2.6715 | 1.0168 | 2.0916 | 2.5745 | C2 | 1.2657 | 1.7627 | 1.8775 | 1.0900 | 2.2993 | S3 | 2.6715 | 1.7627 | 3.5435 | 2.3944 | 1.3408 | H4 | 1.0168 | 1.8775 | 3.5435 | 2.2438 | 3.5864 | H5 | 2.0916 | 1.0900 | 2.3944 | 2.2438 | 3.2716 | H6 | 2.5745 | 2.2993 | 1.3408 | 3.5864 | 3.2716 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.968 | N1 | C2 | H5 | 125.052 | |
C2 | N1 | H4 | 110.206 | C2 | S3 | H6 | 94.638 | |
S3 | C2 | H5 | 111.980 |