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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -476.350632 |
Energy at 298.15K | -476.354343 |
HF Energy | -475.605982 |
Nuclear repulsion energy | 93.642048 |
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' | 3273 | 3273 | 5.27 | |||
2 | A' | 3209 | 3209 | 1.80 | |||
3 | A' | 3180 | 3180 | 2.04 | |||
4 | A' | 2724 | 2724 | 0.87 | |||
5 | A' | 1681 | 1681 | 34.06 | |||
6 | A' | 1451 | 1451 | 7.48 | |||
7 | A' | 1322 | 1322 | 1.53 | |||
8 | A' | 1104 | 1104 | 20.95 | |||
9 | A' | 918 | 918 | 4.54 | |||
10 | A' | 724 | 724 | 13.87 | |||
11 | A' | 382 | 382 | 3.64 | |||
12 | A" | 1008 | 1008 | 17.75 | |||
13 | A" | 913 | 913 | 40.20 | |||
14 | A" | 610 | 610 | 15.46 | |||
15 | A" | 262 | 262 | 9.59 |
A | B | C |
---|---|---|
1.68967 | 0.19520 | 0.17498 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.288 | 1.092 | 0.000 |
C2 | 0.000 | 0.760 | 0.000 |
S3 | -0.693 | -0.850 | 0.000 |
H4 | 2.075 | 0.351 | 0.000 |
H5 | 1.580 | 2.131 | 0.000 |
H6 | -0.765 | 1.526 | 0.000 |
H7 | 0.463 | -1.522 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3299 | 2.7736 | 1.0807 | 1.0794 | 2.0978 | 2.7411 | C2 | 1.3299 | 1.7528 | 2.1149 | 2.0919 | 1.0820 | 2.3290 | S3 | 2.7736 | 1.7528 | 3.0170 | 3.7485 | 2.3769 | 1.3370 | H4 | 1.0807 | 2.1149 | 3.0170 | 1.8471 | 3.0729 | 2.4714 | H5 | 1.0794 | 2.0919 | 3.7485 | 1.8471 | 2.4216 | 3.8201 | H6 | 2.0978 | 1.0820 | 2.3769 | 3.0729 | 2.4216 | 3.2861 | H7 | 2.7411 | 2.3290 | 1.3370 | 2.4714 | 3.8201 | 3.2861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.713 | C1 | C2 | H6 | 120.520 | |
C2 | C1 | H4 | 122.303 | C2 | C1 | H5 | 120.154 | |
C2 | S3 | H7 | 96.913 | S3 | C2 | H6 | 111.767 | |
H4 | C1 | H5 | 117.543 |