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 | -438.090299 |
Energy at 298.15K | -438.094181 |
HF Energy | -437.717267 |
Nuclear repulsion energy | 56.255897 |
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' | 3204 | 3035 | 4.77 | |||
2 | A' | 3108 | 2945 | 17.80 | |||
3 | A' | 2747 | 2603 | 3.52 | |||
4 | A' | 1521 | 1441 | 6.16 | |||
5 | A' | 1395 | 1322 | 7.77 | |||
6 | A' | 1120 | 1061 | 13.49 | |||
7 | A' | 813 | 770 | 0.68 | |||
8 | A' | 737 | 698 | 2.01 | |||
9 | A" | 3205 | 3036 | 5.59 | |||
10 | A" | 1509 | 1429 | 3.68 | |||
11 | A" | 995 | 942 | 4.37 | |||
12 | A" | 244 | 231 | 14.22 |
A | B | C |
---|---|---|
3.44327 | 0.42953 | 0.41194 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.154 | 0.000 |
S2 | -0.048 | -0.666 | 0.000 |
H3 | 1.283 | -0.822 | 0.000 |
H4 | -1.095 | 1.458 | 0.000 |
H5 | 0.433 | 1.550 | 0.894 |
H6 | 0.433 | 1.550 | -0.894 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8201 | 2.3822 | 1.0901 | 1.0895 | 1.0895 | S2 | 1.8201 | 1.3396 | 2.3677 | 2.4372 | 2.4372 | H3 | 2.3822 | 1.3396 | 3.2938 | 2.6731 | 2.6731 | H4 | 1.0901 | 2.3677 | 3.2938 | 1.7726 | 1.7726 | H5 | 1.0895 | 2.4372 | 2.6731 | 1.7726 | 1.7880 | H6 | 1.0895 | 2.4372 | 2.6731 | 1.7726 | 1.7880 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.683 | S2 | C1 | H4 | 106.171 | |
S2 | C1 | H5 | 111.293 | S2 | C1 | H6 | 111.293 | |
H4 | C1 | H5 | 108.831 | H4 | C1 | H6 | 108.831 | |
H5 | C1 | H6 | 110.281 |