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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.632302 |
Energy at 298.15K | |
HF Energy | -835.203936 |
Nuclear repulsion energy | 141.167167 |
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 | 3107 | 2967 | ||||
2 | A | 2722 | 2599 | ||||
3 | A | 1501 | 1434 | ||||
4 | A | 1248 | 1192 | ||||
5 | A | 933 | 890 | ||||
6 | A | 659 | 629 | ||||
7 | A | 314 | 299 | ||||
8 | A | 248 | 236 | ||||
9 | B | 3168 | 3025 | ||||
10 | B | 2722 | 2599 | ||||
11 | B | 1324 | 1264 | ||||
12 | B | 1042 | 995 | ||||
13 | B | 790 | 754 | ||||
14 | B | 740 | 707 | ||||
15 | B | 263 | 251 |
A | B | C |
---|---|---|
0.88035 | 0.10484 | 0.09806 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.783 |
S2 | 0.000 | 1.549 | -0.181 |
S3 | 0.000 | -1.549 | -0.181 |
H4 | 0.882 | -0.053 | 1.429 |
H5 | -0.882 | 0.053 | 1.429 |
H6 | 1.113 | 1.274 | -0.888 |
H7 | -1.113 | -1.274 | -0.888 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8242 | 1.8242 | 1.0949 | 1.0949 | 2.3781 | 2.3781 | S2 | 1.8242 | 3.0981 | 2.4364 | 2.3682 | 1.3474 | 3.1163 | S3 | 1.8242 | 3.0981 | 2.3682 | 2.4364 | 3.1163 | 1.3474 | H4 | 1.0949 | 2.4364 | 2.3682 | 1.7673 | 2.6805 | 3.2929 | H5 | 1.0949 | 2.3682 | 2.4364 | 1.7673 | 3.2929 | 2.6805 | H6 | 2.3781 | 1.3474 | 3.1163 | 2.6805 | 3.2929 | 3.3843 | H7 | 2.3781 | 3.1163 | 1.3474 | 3.2929 | 2.6805 | 3.3843 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 95.978 | C1 | S3 | H7 | 95.978 | |
S2 | C1 | S3 | 116.243 | S2 | C1 | H4 | 110.661 | |
S2 | C1 | H5 | 105.712 | S3 | C1 | H4 | 105.712 | |
S3 | C1 | H5 | 110.661 | H4 | C1 | H5 | 107.624 |