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 | -835.877221 |
Energy at 298.15K | |
HF Energy | -835.299265 |
Nuclear repulsion energy | 149.463687 |
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 | 3175 | 3175 | 6.16 | |||
2 | A | 3159 | 3159 | 5.72 | |||
3 | A | 3071 | 3071 | 17.43 | |||
4 | A | 2698 | 2698 | 4.08 | |||
5 | A | 1501 | 1501 | 7.30 | |||
6 | A | 1481 | 1481 | 7.69 | |||
7 | A | 1372 | 1372 | 3.59 | |||
8 | A | 990 | 990 | 4.05 | |||
9 | A | 986 | 986 | 3.38 | |||
10 | A | 904 | 904 | 4.69 | |||
11 | A | 726 | 726 | 1.15 | |||
12 | A | 525 | 525 | 0.47 | |||
13 | A | 327 | 327 | 13.24 | |||
14 | A | 245 | 245 | 0.11 | |||
15 | A | 176 | 176 | 0.34 |
A | B | C |
---|---|---|
0.55860 | 0.14767 | 0.12239 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.631 | 0.688 | -0.006 |
S2 | -0.477 | -0.707 | 0.014 |
S3 | 1.344 | 0.243 | -0.087 |
H4 | 1.540 | 0.440 | 1.223 |
H5 | -1.482 | 1.295 | -0.895 |
H6 | -2.631 | 0.256 | -0.025 |
H7 | -1.518 | 1.296 | 0.888 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8110 | 3.0093 | 3.4098 | 1.0863 | 1.0897 | 1.0867 | S2 | 1.8110 | 2.0561 | 2.6157 | 2.4169 | 2.3599 | 2.4208 | S3 | 3.0093 | 2.0561 | 1.3393 | 3.1211 | 3.9755 | 3.2018 | H4 | 3.4098 | 2.6157 | 1.3393 | 3.7874 | 4.3574 | 3.1933 | H5 | 1.0863 | 2.4169 | 3.1211 | 3.7874 | 1.7769 | 1.7830 | H6 | 1.0897 | 2.3599 | 3.9755 | 4.3574 | 1.7769 | 1.7760 | H7 | 1.0867 | 2.4208 | 3.2018 | 3.1933 | 1.7830 | 1.7760 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 102.004 | S2 | C1 | H5 | 110.558 | |
S2 | C1 | H6 | 106.218 | S2 | C1 | H7 | 110.830 | |
S2 | S3 | H4 | 98.569 | H5 | C1 | H6 | 109.489 | |
H5 | C1 | H7 | 110.273 | H6 | C1 | H7 | 109.382 |