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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.918162 |
Energy at 298.15K | |
HF Energy | -835.300731 |
Nuclear repulsion energy | 141.613967 |
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 | 3078 | 2995 | ||||
2 | A | 2707 | 2635 | ||||
3 | A | 1460 | 1421 | ||||
4 | A | 1203 | 1171 | ||||
5 | A | 905 | 881 | ||||
6 | A | 642 | 625 | ||||
7 | A | 294 | 286 | ||||
8 | A | 214 | 208 | ||||
9 | B | 3138 | 3054 | ||||
10 | B | 2707 | 2634 | ||||
11 | B | 1258 | 1225 | ||||
12 | B | 1003 | 976 | ||||
13 | B | 772 | 751 | ||||
14 | B | 716 | 696 | ||||
15 | B | 233 | 227 |
A | B | C |
---|---|---|
0.87583 | 0.10592 | 0.09886 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.790 |
S2 | 0.000 | 1.542 | -0.181 |
S3 | 0.000 | -1.542 | -0.181 |
H4 | 0.883 | -0.052 | 1.426 |
H5 | -0.883 | 0.052 | 1.426 |
H6 | 1.093 | 1.247 | -0.902 |
H7 | -1.093 | -1.247 | -0.902 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8222 | 1.8222 | 1.0898 | 1.0898 | 2.3698 | 2.3698 | S2 | 1.8222 | 3.0838 | 2.4299 | 2.3627 | 1.3427 | 3.0816 | S3 | 1.8222 | 3.0838 | 2.3627 | 2.4299 | 3.0816 | 1.3427 | H4 | 1.0898 | 2.4299 | 2.3627 | 1.7697 | 2.6751 | 3.2800 | H5 | 1.0898 | 2.3627 | 2.4299 | 1.7697 | 3.2800 | 2.6751 | H6 | 2.3698 | 1.3427 | 3.0816 | 2.6751 | 3.2800 | 3.3174 | H7 | 2.3698 | 3.0816 | 1.3427 | 3.2800 | 2.6751 | 3.3174 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 95.782 | C1 | S3 | H7 | 95.782 | |
S2 | C1 | S3 | 115.600 | S2 | C1 | H4 | 110.588 | |
S2 | C1 | H5 | 105.693 | S3 | C1 | H4 | 105.693 | |
S3 | C1 | H5 | 110.588 | H4 | C1 | H5 | 108.571 |