Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -438.114688 |
Energy at 298.15K | -438.118584 |
HF Energy | -437.717414 |
Nuclear repulsion energy | 56.480816 |
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' | 3245 | 3245 | 3.30 | |||
2 | A' | 3148 | 3148 | 15.09 | |||
3 | A' | 2786 | 2786 | 1.90 | |||
4 | A' | 1537 | 1537 | 6.82 | |||
5 | A' | 1403 | 1403 | 6.38 | |||
6 | A' | 1129 | 1129 | 14.41 | |||
7 | A' | 821 | 821 | 0.61 | |||
8 | A' | 751 | 751 | 1.93 | |||
9 | A" | 3247 | 3247 | 3.93 | |||
10 | A" | 1527 | 1527 | 4.22 | |||
11 | A" | 1003 | 1003 | 4.97 | |||
12 | A" | 246 | 246 | 14.83 |
A | B | C |
---|---|---|
3.47152 | 0.43310 | 0.41534 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.149 | 0.000 |
S2 | -0.048 | -0.664 | 0.000 |
H3 | 1.278 | -0.825 | 0.000 |
H4 | -1.089 | 1.457 | 0.000 |
H5 | 0.430 | 1.546 | 0.890 |
H6 | 0.430 | 1.546 | -0.890 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8131 | 2.3777 | 1.0861 | 1.0851 | 1.0851 | S2 | 1.8131 | 1.3351 | 2.3625 | 2.4294 | 2.4294 | H3 | 2.3777 | 1.3351 | 3.2876 | 2.6700 | 2.6700 | H4 | 1.0861 | 2.3625 | 3.2876 | 1.7634 | 1.7634 | H5 | 1.0851 | 2.4294 | 2.6700 | 1.7634 | 1.7797 | H6 | 1.0851 | 2.4294 | 2.6700 | 1.7634 | 1.7797 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.927 | S2 | C1 | H4 | 106.443 | |
S2 | C1 | H5 | 111.425 | S2 | C1 | H6 | 111.425 | |
H4 | C1 | H5 | 108.612 | H4 | C1 | H6 | 108.612 | |
H5 | C1 | H6 | 110.178 |