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 | -476.069785 |
Energy at 298.15K | -476.073557 |
HF Energy | -475.606380 |
Nuclear repulsion energy | 93.964892 |
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 | 3082 | 4.77 | |||
2 | A' | 3273 | 3024 | 1.63 | |||
3 | A' | 3242 | 2996 | 1.55 | |||
4 | A' | 2810 | 2596 | 0.41 | |||
5 | A' | 1736 | 1604 | 39.20 | |||
6 | A' | 1489 | 1376 | 7.64 | |||
7 | A' | 1358 | 1255 | 1.64 | |||
8 | A' | 1132 | 1046 | 22.78 | |||
9 | A' | 941 | 869 | 5.04 | |||
10 | A' | 742 | 685 | 14.94 | |||
11 | A' | 391 | 361 | 3.86 | |||
12 | A" | 1048 | 968 | 16.83 | |||
13 | A" | 963 | 890 | 45.19 | |||
14 | A" | 632 | 584 | 15.84 | |||
15 | A" | 264 | 244 | 10.60 |
A | B | C |
---|---|---|
1.70766 | 0.19627 | 0.17604 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.278 | 1.094 | 0.000 |
C2 | 0.000 | 0.759 | 0.000 |
S3 | -0.687 | -0.850 | 0.000 |
H4 | 2.066 | 0.361 | 0.000 |
H5 | 1.565 | 2.130 | 0.000 |
H6 | -0.764 | 1.519 | 0.000 |
H7 | 0.458 | -1.526 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3216 | 2.7647 | 1.0763 | 1.0751 | 2.0860 | 2.7450 | C2 | 1.3216 | 1.7497 | 2.1043 | 2.0808 | 1.0775 | 2.3299 | S3 | 2.7647 | 1.7497 | 3.0082 | 3.7357 | 2.3703 | 1.3296 | H4 | 1.0763 | 2.1043 | 3.0082 | 1.8389 | 3.0580 | 2.4790 | H5 | 1.0751 | 2.0808 | 3.7357 | 1.8389 | 2.4078 | 3.8196 | H6 | 2.0860 | 1.0775 | 2.3703 | 3.0580 | 2.4078 | 3.2805 | H7 | 2.7450 | 2.3299 | 1.3296 | 2.4790 | 3.8196 | 3.2805 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.815 | C1 | C2 | H6 | 120.460 | |
C2 | C1 | H4 | 122.381 | C2 | C1 | H5 | 120.153 | |
C2 | S3 | H7 | 97.399 | S3 | C2 | H6 | 111.725 | |
H4 | C1 | H5 | 117.466 |