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 | -489.346678 |
Energy at 298.15K | -489.350645 |
HF Energy | -489.099985 |
Nuclear repulsion energy | 93.064901 |
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' | 3701 | 3448 | 50.97 | |||
2 | A' | 3578 | 3333 | 113.87 | |||
3 | A' | 3200 | 2981 | 13.69 | |||
4 | A' | 1759 | 1639 | 146.85 | |||
5 | A' | 1527 | 1422 | 176.60 | |||
6 | A' | 1368 | 1274 | 254.92 | |||
7 | A' | 1207 | 1125 | 36.55 | |||
8 | A' | 838 | 780 | 43.23 | |||
9 | A' | 442 | 412 | 2.86 | |||
10 | A" | 1039 | 968 | 29.67 | |||
11 | A" | 745 | 694 | 211.23 | |||
12 | A" | 581 | 542 | 136.27 |
A | B | C |
---|---|---|
2.05682 | 0.19434 | 0.17757 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.667 | 0.000 |
S2 | -0.770 | -0.848 | 0.000 |
N3 | 1.320 | 0.872 | 0.000 |
H4 | -0.589 | 1.580 | 0.000 |
H5 | 1.948 | 0.078 | 0.000 |
H6 | 1.718 | 1.801 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6989 | 1.3364 | 1.0867 | 2.0351 | 2.0590 | S2 | 1.6989 | 2.7071 | 2.4341 | 2.8717 | 3.6343 | N3 | 1.3364 | 2.7071 | 2.0365 | 1.0122 | 1.0105 | H4 | 1.0867 | 2.4341 | 2.0365 | 2.9484 | 2.3182 | H5 | 2.0351 | 2.8717 | 1.0122 | 2.9484 | 1.7381 | H6 | 2.0590 | 3.6343 | 1.0105 | 2.3182 | 1.7381 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.480 | C1 | N3 | H6 | 122.040 | |
S2 | C1 | N3 | 125.807 | S2 | C1 | H4 | 120.208 | |
H5 | N3 | H6 | 118.480 |