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 | -476.353627 |
Energy at 298.15K | -476.357474 |
HF Energy | -475.609926 |
Nuclear repulsion energy | 93.383249 |
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' | 3200 | 3200 | 6.17 | |||
2 | A' | 3149 | 3149 | 12.65 | |||
3 | A' | 3078 | 3078 | 4.73 | |||
4 | A' | 1515 | 1515 | 6.41 | |||
5 | A' | 1428 | 1428 | 30.66 | |||
6 | A' | 1413 | 1413 | 35.52 | |||
7 | A' | 1208 | 1208 | 22.99 | |||
8 | A' | 1107 | 1107 | 2.60 | |||
9 | A' | 861 | 861 | 1.99 | |||
10 | A' | 402 | 402 | 1.59 | |||
11 | A" | 3137 | 3137 | 5.99 | |||
12 | A" | 1505 | 1505 | 8.49 | |||
13 | A" | 1069 | 1069 | 6.07 | |||
14 | A" | 779 | 779 | 14.94 | |||
15 | A" | 175 | 175 | 0.03 |
A | B | C |
---|---|---|
1.64944 | 0.19322 | 0.17860 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.617 | 0.000 |
C2 | -1.489 | 0.695 | 0.000 |
S3 | 0.876 | -0.729 | 0.000 |
H4 | 0.509 | 1.578 | 0.000 |
H5 | -1.938 | -0.292 | 0.000 |
H6 | -1.829 | 1.250 | 0.874 |
H7 | -1.829 | 1.250 | -0.874 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4911 | 1.6063 | 1.0868 | 2.1410 | 2.1238 | 2.1238 | C2 | 1.4911 | 2.7606 | 2.1845 | 1.0842 | 1.0902 | 1.0902 | S3 | 1.6063 | 2.7606 | 2.3355 | 2.8481 | 3.4641 | 3.4641 | H4 | 1.0868 | 2.1845 | 2.3355 | 3.0798 | 2.5177 | 2.5177 | H5 | 2.1410 | 1.0842 | 2.8481 | 3.0798 | 1.7762 | 1.7762 | H6 | 2.1238 | 1.0902 | 3.4641 | 2.5177 | 1.7762 | 1.7486 | H7 | 2.1238 | 1.0902 | 3.4641 | 2.5177 | 1.7762 | 1.7486 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.499 | C1 | C2 | H6 | 109.748 | |
C1 | C2 | H7 | 109.748 | C2 | C1 | S3 | 126.029 | |
C2 | C1 | H4 | 114.959 | S3 | C1 | H4 | 119.012 | |
H5 | C2 | H6 | 109.544 | H5 | C2 | H7 | 109.544 | |
H6 | C2 | H7 | 106.634 |