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 | -492.234417 |
Energy at 298.15K | -492.237993 |
HF Energy | -491.639013 |
Nuclear repulsion energy | 94.611199 |
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' | 3736 | 3736 | ||||
2 | A' | 3593 | 3593 | ||||
3 | A' | 3115 | 3115 | ||||
4 | A' | 1637 | 1637 | ||||
5 | A' | 1468 | 1468 | ||||
6 | A' | 1308 | 1308 | ||||
7 | A' | 1140 | 1140 | ||||
8 | A' | 888 | 888 | ||||
9 | A' | 431 | 431 | ||||
10 | A" | 959 | 959 | ||||
11 | A" | 620 | 620 | ||||
12 | A" | 256 | 256 |
A | B | C |
---|---|---|
2.08197 | 0.20223 | 0.18433 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.639 | 0.000 |
S2 | -0.780 | -0.802 | 0.000 |
N3 | 1.335 | 0.813 | 0.000 |
H4 | -0.544 | 1.583 | 0.000 |
H5 | 1.934 | 0.005 | 0.000 |
H6 | 1.743 | 1.730 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6387 | 1.3459 | 1.0894 | 2.0356 | 2.0562 | S2 | 1.6387 | 2.6607 | 2.3966 | 2.8314 | 3.5744 | N3 | 1.3459 | 2.6607 | 2.0306 | 1.0062 | 1.0039 | H4 | 1.0894 | 2.3966 | 2.0306 | 2.9383 | 2.2921 | H5 | 2.0356 | 2.8314 | 1.0062 | 2.9383 | 1.7357 | H6 | 2.0562 | 3.5744 | 1.0039 | 2.2921 | 1.7357 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.155 | C1 | N3 | H6 | 121.422 | |
S2 | C1 | N3 | 125.833 | S2 | C1 | H4 | 121.607 | |
H5 | N3 | H6 | 119.423 |