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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.659667 |
Energy at 298.15K | |
HF Energy | -835.219840 |
Nuclear repulsion energy | 148.693467 |
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 | 3244 | 3042 | 8.47 | |||
2 | A | 3231 | 3029 | 7.15 | |||
3 | A | 3133 | 2937 | 17.88 | |||
4 | A | 2750 | 2579 | 16.57 | |||
5 | A | 1542 | 1446 | 7.96 | |||
6 | A | 1520 | 1425 | 6.70 | |||
7 | A | 1434 | 1345 | 5.06 | |||
8 | A | 1029 | 965 | 6.26 | |||
9 | A | 1026 | 962 | 5.89 | |||
10 | A | 934 | 875 | 11.17 | |||
11 | A | 747 | 701 | 0.86 | |||
12 | A | 525 | 492 | 0.46 | |||
13 | A | 313 | 294 | 18.27 | |||
14 | A | 248 | 232 | 0.09 | |||
15 | A | 181 | 170 | 0.55 |
A | B | C |
---|---|---|
0.55190 | 0.14619 | 0.12103 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.632 | 0.695 | -0.005 |
S2 | -0.485 | -0.711 | 0.015 |
S3 | 1.353 | 0.243 | -0.087 |
H4 | 1.554 | 0.442 | 1.221 |
H5 | -1.480 | 1.308 | -0.890 |
H6 | -2.637 | 0.275 | -0.030 |
H7 | -1.526 | 1.305 | 0.888 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8154 | 3.0203 | 3.4236 | 1.0865 | 1.0892 | 1.0871 | S2 | 1.8154 | 2.0734 | 2.6351 | 2.4259 | 2.3669 | 2.4315 | S3 | 3.0203 | 2.0734 | 1.3378 | 3.1312 | 3.9898 | 3.2196 | H4 | 3.4236 | 2.6351 | 1.3378 | 3.7962 | 4.3767 | 3.2159 | H5 | 1.0865 | 2.4259 | 3.1312 | 3.7962 | 1.7731 | 1.7791 | H6 | 1.0892 | 2.3669 | 3.9898 | 4.3767 | 1.7731 | 1.7720 | H7 | 1.0871 | 2.4315 | 3.2196 | 3.2159 | 1.7791 | 1.7720 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.710 | S2 | C1 | H5 | 110.922 | |
S2 | C1 | H6 | 106.457 | S2 | C1 | H7 | 111.318 | |
S2 | S3 | H4 | 98.867 | H5 | C1 | H6 | 109.163 | |
H5 | C1 | H7 | 109.866 | H6 | C1 | H7 | 109.021 |