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 | -836.134798 |
Energy at 298.15K | |
HF Energy | -835.313053 |
Nuclear repulsion energy | 149.654875 |
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 | 3155 | 3026 | ||||
2 | A | 3139 | 3011 | ||||
3 | A | 3068 | 2942 | ||||
4 | A | 2661 | 2552 | ||||
5 | A | 1496 | 1435 | ||||
6 | A | 1477 | 1417 | ||||
7 | A | 1357 | 1302 | ||||
8 | A | 980 | 940 | ||||
9 | A | 976 | 936 | ||||
10 | A | 894 | 858 | ||||
11 | A | 719 | 690 | ||||
12 | A | 524 | 503 | ||||
13 | A | 328 | 314 | ||||
14 | A | 242 | 232 | ||||
15 | A | 174 | 167 |
A | B | C |
---|---|---|
0.55713 | 0.14841 | 0.12282 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.626 | 0.690 | -0.006 |
S2 | -0.476 | -0.708 | 0.014 |
S3 | 1.341 | 0.243 | -0.087 |
H4 | 1.534 | 0.440 | 1.224 |
H5 | -1.471 | 1.295 | -0.892 |
H6 | -2.626 | 0.262 | -0.028 |
H7 | -1.512 | 1.295 | 0.888 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8103 | 3.0015 | 3.3998 | 1.0845 | 1.0879 | 1.0849 | S2 | 1.8103 | 2.0536 | 2.6118 | 2.4133 | 2.3584 | 2.4178 | S3 | 3.0015 | 2.0536 | 1.3400 | 3.1083 | 3.9671 | 3.1931 | H4 | 3.3998 | 2.6118 | 1.3400 | 3.7735 | 4.3474 | 3.1811 | H5 | 1.0845 | 2.4133 | 3.1083 | 3.7735 | 1.7744 | 1.7809 | H6 | 1.0879 | 2.3584 | 3.9671 | 4.3474 | 1.7744 | 1.7737 | H7 | 1.0849 | 2.4178 | 3.1931 | 3.1811 | 1.7809 | 1.7737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.754 | S2 | C1 | H5 | 110.437 | |
S2 | C1 | H6 | 106.237 | S2 | C1 | H7 | 110.753 | |
S2 | S3 | H4 | 98.450 | H5 | C1 | H6 | 109.530 | |
H5 | C1 | H7 | 110.357 | H6 | C1 | H7 | 109.435 |