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 | -835.358276 |
Energy at 298.15K | |
HF Energy | -835.118248 |
Nuclear repulsion energy | 138.891672 |
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 | 3179 | 3050 | 8.59 | |||
2 | A | 3161 | 3033 | 5.18 | |||
3 | A | 3062 | 2938 | 14.30 | |||
4 | A | 2420 | 2322 | 48.00 | |||
5 | A | 1527 | 1465 | 10.49 | |||
6 | A | 1508 | 1447 | 10.53 | |||
7 | A | 1414 | 1356 | 4.06 | |||
8 | A | 1008 | 968 | 4.51 | |||
9 | A | 1007 | 966 | 7.54 | |||
10 | A | 790 | 758 | 3.27 | |||
11 | A | 653 | 626 | 0.53 | |||
12 | A | 403 | 387 | 0.16 | |||
13 | A | 237 | 227 | 27.06 | |||
14 | A | 206 | 198 | 0.70 | |||
15 | A | 149 | 143 | 0.86 |
A | B | C |
---|---|---|
0.48514 | 0.12602 | 0.10435 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.701 | 0.786 | -0.000 |
S2 | -0.582 | -0.755 | 0.009 |
S3 | 1.476 | 0.241 | -0.088 |
H4 | 1.681 | 0.351 | 1.281 |
H5 | -1.490 | 1.391 | -0.889 |
H6 | -2.730 | 0.403 | -0.038 |
H7 | -1.550 | 1.371 | 0.914 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.9045 | 3.2244 | 3.6423 | 1.0955 | 1.0989 | 1.0960 | S2 | 1.9045 | 2.2887 | 2.8220 | 2.4974 | 2.4404 | 2.5050 | S3 | 3.2244 | 2.2887 | 1.3889 | 3.2804 | 4.2093 | 3.3817 | H4 | 3.6423 | 2.8220 | 1.3889 | 3.9806 | 4.6041 | 3.4073 | H5 | 1.0955 | 2.4974 | 3.2804 | 3.9806 | 1.7995 | 1.8046 | H6 | 1.0989 | 2.4404 | 4.2093 | 4.6041 | 1.7995 | 1.7993 | H7 | 1.0960 | 2.5050 | 3.3817 | 3.4073 | 1.8046 | 1.7993 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 100.117 | S2 | C1 | H5 | 109.745 | |
S2 | C1 | H6 | 105.530 | S2 | C1 | H7 | 110.277 | |
S2 | S3 | H4 | 97.196 | H5 | C1 | H6 | 110.169 | |
H5 | C1 | H7 | 110.863 | H6 | C1 | H7 | 110.126 |