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 | -835.887928 |
Energy at 298.15K | |
HF Energy | -835.313035 |
Nuclear repulsion energy | 149.477088 |
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 | 3027 | 5.87 | |||
2 | A | 3165 | 3013 | 5.18 | |||
3 | A | 3073 | 2927 | 16.86 | |||
4 | A | 2701 | 2572 | 3.49 | |||
5 | A | 1502 | 1430 | 7.21 | |||
6 | A | 1483 | 1412 | 7.68 | |||
7 | A | 1372 | 1306 | 3.49 | |||
8 | A | 993 | 945 | 5.01 | |||
9 | A | 989 | 942 | 2.81 | |||
10 | A | 907 | 864 | 4.60 | |||
11 | A | 732 | 697 | 1.17 | |||
12 | A | 529 | 504 | 0.47 | |||
13 | A | 325 | 309 | 13.34 | |||
14 | A | 246 | 235 | 0.11 | |||
15 | A | 177 | 168 | 0.35 |
A | B | C |
---|---|---|
0.55847 | 0.14772 | 0.12242 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.630 | 0.688 | -0.005 |
S2 | -0.477 | -0.707 | 0.014 |
S3 | 1.344 | 0.243 | -0.087 |
H4 | 1.540 | 0.438 | 1.224 |
H5 | -1.481 | 1.295 | -0.894 |
H6 | -2.631 | 0.257 | -0.025 |
H7 | -1.519 | 1.296 | 0.888 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8106 | 3.0084 | 3.4094 | 1.0863 | 1.0896 | 1.0867 | S2 | 1.8106 | 2.0560 | 2.6150 | 2.4172 | 2.3607 | 2.4213 | S3 | 3.0084 | 2.0560 | 1.3393 | 3.1208 | 3.9753 | 3.2021 | H4 | 3.4094 | 2.6150 | 1.3393 | 3.7878 | 4.3574 | 3.1944 | H5 | 1.0863 | 2.4172 | 3.1208 | 3.7878 | 1.7758 | 1.7826 | H6 | 1.0896 | 2.3607 | 3.9753 | 4.3574 | 1.7758 | 1.7750 | H7 | 1.0867 | 2.4213 | 3.2021 | 3.1944 | 1.7826 | 1.7750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.978 | S2 | C1 | H5 | 110.607 | |
S2 | C1 | H6 | 106.299 | S2 | C1 | H7 | 110.897 | |
S2 | S3 | H4 | 98.534 | H5 | C1 | H6 | 109.407 | |
H5 | C1 | H7 | 110.240 | H6 | C1 | H7 | 109.298 |