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 | -492.022781 |
Energy at 298.15K | -492.026469 |
HF Energy | -491.558698 |
Nuclear repulsion energy | 93.938955 |
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' | 3546 | 3311 | 1.45 | |||
2 | A' | 3156 | 2947 | 26.02 | |||
3 | A' | 2780 | 2596 | 0.11 | |||
4 | A' | 1688 | 1577 | 142.10 | |||
5 | A' | 1430 | 1336 | 15.39 | |||
6 | A' | 1236 | 1154 | 20.45 | |||
7 | A' | 974 | 909 | 57.34 | |||
8 | A' | 744 | 695 | 66.01 | |||
9 | A' | 437 | 408 | 21.50 | |||
10 | A" | 1078 | 1007 | 2.72 | |||
11 | A" | 740 | 691 | 89.99 | |||
12 | A" | 347 | 324 | 35.58 |
A | B | C |
---|---|---|
1.92594 | 0.20085 | 0.18189 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.248 | 1.045 | 0.000 |
C2 | 0.000 | 0.771 | 0.000 |
S3 | -0.619 | -0.879 | 0.000 |
H4 | 1.381 | 2.056 | 0.000 |
H5 | -0.803 | 1.509 | 0.000 |
H6 | 0.591 | -1.445 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2777 | 2.6810 | 1.0199 | 2.1031 | 2.5750 | C2 | 1.2777 | 1.7623 | 1.8867 | 1.0909 | 2.2933 | S3 | 2.6810 | 1.7623 | 3.5520 | 2.3953 | 1.3357 | H4 | 1.0199 | 1.8867 | 3.5520 | 2.2520 | 3.5890 | H5 | 2.1031 | 1.0909 | 2.3953 | 2.2520 | 3.2665 | H6 | 2.5750 | 2.2933 | 1.3357 | 3.5890 | 3.2665 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.946 | N1 | C2 | H5 | 125.029 | |
C2 | N1 | H4 | 109.896 | C2 | S3 | H6 | 94.497 | |
S3 | C2 | H5 | 112.024 |