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 | -835.717155 |
Energy at 298.15K | |
HF Energy | -835.258149 |
Nuclear repulsion energy | 147.273793 |
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 | 3184 | 3016 | 7.94 | |||
2 | A | 3170 | 3003 | 6.85 | |||
3 | A | 3070 | 2908 | 21.51 | |||
4 | A | 2690 | 2548 | 11.23 | |||
5 | A | 1481 | 1403 | 7.32 | |||
6 | A | 1461 | 1384 | 7.04 | |||
7 | A | 1354 | 1282 | 6.90 | |||
8 | A | 981 | 930 | 4.58 | |||
9 | A | 978 | 927 | 3.93 | |||
10 | A | 890 | 843 | 3.46 | |||
11 | A | 719 | 681 | 1.33 | |||
12 | A | 506 | 479 | 0.58 | |||
13 | A | 305 | 289 | 16.11 | |||
14 | A | 244 | 231 | 0.14 | |||
15 | A | 178 | 169 | 0.43 |
A | B | C |
---|---|---|
0.53685 | 0.14415 | 0.11908 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.635 | 0.710 | -0.005 |
S2 | -0.496 | -0.720 | 0.014 |
S3 | 1.365 | 0.243 | -0.087 |
H4 | 1.550 | 0.429 | 1.243 |
H5 | -1.479 | 1.321 | -0.909 |
H6 | -2.656 | 0.290 | -0.018 |
H7 | -1.508 | 1.329 | 0.898 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8287 | 3.0370 | 3.4326 | 1.1017 | 1.1046 | 1.1024 | S2 | 1.8287 | 2.0978 | 2.6491 | 2.4464 | 2.3853 | 2.4507 | S3 | 3.0370 | 2.0978 | 1.3563 | 3.1502 | 4.0220 | 3.2249 | H4 | 3.4326 | 2.6491 | 1.3563 | 3.8215 | 4.3937 | 3.2061 | H5 | 1.1017 | 2.4464 | 3.1502 | 3.8215 | 1.8008 | 1.8068 | H6 | 1.1046 | 2.3853 | 4.0220 | 4.3937 | 1.8008 | 1.7997 | H7 | 1.1024 | 2.4507 | 3.2249 | 3.2061 | 1.8068 | 1.7997 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.110 | S2 | C1 | H5 | 110.741 | |
S2 | C1 | H6 | 106.171 | S2 | C1 | H7 | 111.021 | |
S2 | S3 | H4 | 97.853 | H5 | C1 | H6 | 109.422 | |
H5 | C1 | H7 | 110.124 | H6 | C1 | H7 | 109.267 |