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 | -476.082534 |
Energy at 298.15K | -476.086296 |
HF Energy | -475.611943 |
Nuclear repulsion energy | 93.803067 |
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' | 3336 | 3102 | 6.00 | |||
2 | A' | 3279 | 3049 | 2.30 | |||
3 | A' | 3244 | 3016 | 1.79 | |||
4 | A' | 2811 | 2614 | 1.31 | |||
5 | A' | 1738 | 1616 | 36.32 | |||
6 | A' | 1488 | 1384 | 7.80 | |||
7 | A' | 1357 | 1262 | 2.12 | |||
8 | A' | 1128 | 1049 | 21.73 | |||
9 | A' | 934 | 868 | 5.16 | |||
10 | A' | 735 | 683 | 15.35 | |||
11 | A' | 388 | 360 | 4.05 | |||
12 | A" | 1048 | 975 | 19.31 | |||
13 | A" | 961 | 893 | 46.53 | |||
14 | A" | 630 | 586 | 13.47 | |||
15 | A" | 262 | 243 | 13.40 |
A | B | C |
---|---|---|
1.70095 | 0.19555 | 0.17538 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.280 | 1.096 | 0.000 |
C2 | 0.000 | 0.763 | 0.000 |
S3 | -0.688 | -0.853 | 0.000 |
H4 | 2.064 | 0.360 | 0.000 |
H5 | 1.567 | 2.131 | 0.000 |
H6 | -0.763 | 1.522 | 0.000 |
H7 | 0.464 | -1.521 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3221 | 2.7694 | 1.0756 | 1.0745 | 2.0864 | 2.7411 | C2 | 1.3221 | 1.7567 | 2.1030 | 2.0800 | 1.0762 | 2.3309 | S3 | 2.7694 | 1.7567 | 3.0076 | 3.7404 | 2.3767 | 1.3313 | H4 | 1.0756 | 2.1030 | 3.0076 | 1.8396 | 3.0565 | 2.4698 | H5 | 1.0745 | 2.0800 | 3.7404 | 1.8396 | 2.4078 | 3.8152 | H6 | 2.0864 | 1.0762 | 2.3767 | 3.0565 | 2.4078 | 3.2812 | H7 | 2.7411 | 2.3309 | 1.3313 | 2.4698 | 3.8152 | 3.2812 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.629 | C1 | C2 | H6 | 120.566 | |
C2 | C1 | H4 | 122.263 | C2 | C1 | H5 | 120.078 | |
C2 | S3 | H7 | 97.055 | S3 | C2 | H6 | 111.805 | |
H4 | C1 | H5 | 117.659 |