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 | -492.001904 |
Energy at 298.15K | -492.005563 |
HF Energy | -491.596225 |
Nuclear repulsion energy | 94.511979 |
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' | 3836 | 3536 | 64.77 | |||
2 | A' | 3688 | 3400 | 93.93 | |||
3 | A' | 3207 | 2956 | 24.91 | |||
4 | A' | 1686 | 1554 | 243.79 | |||
5 | A' | 1526 | 1407 | 187.38 | |||
6 | A' | 1359 | 1253 | 155.14 | |||
7 | A' | 1177 | 1085 | 26.28 | |||
8 | A' | 925 | 853 | 19.83 | |||
9 | A' | 448 | 413 | 1.99 | |||
10 | A" | 1015 | 936 | 20.94 | |||
11 | A" | 648 | 597 | 5.53 | |||
12 | A" | 271 | 250 | 204.94 |
A | B | C |
---|---|---|
2.08836 | 0.20168 | 0.18392 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.639 | 0.000 |
S2 | -0.776 | -0.809 | 0.000 |
N3 | 1.328 | 0.823 | 0.000 |
H4 | -0.554 | 1.587 | 0.000 |
H5 | 1.937 | 0.019 | 0.000 |
H6 | 1.731 | 1.746 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6427 | 1.3410 | 1.0977 | 2.0342 | 2.0548 | S2 | 1.6427 | 2.6631 | 2.4060 | 2.8368 | 3.5794 | N3 | 1.3410 | 2.6631 | 2.0310 | 1.0090 | 1.0065 | H4 | 1.0977 | 2.4060 | 2.0310 | 2.9434 | 2.2906 | H5 | 2.0342 | 2.8368 | 1.0090 | 2.9434 | 1.7389 | H6 | 2.0548 | 3.5794 | 1.0065 | 2.2906 | 1.7389 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.238 | C1 | N3 | H6 | 121.508 | |
S2 | C1 | N3 | 126.085 | S2 | C1 | H4 | 121.523 | |
H5 | N3 | H6 | 119.254 |