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 | -476.110624 |
Energy at 298.15K | -476.114341 |
HF Energy | -475.562119 |
Nuclear repulsion energy | 93.519373 |
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' | 3305 | 3112 | 4.45 | |||
2 | A' | 3243 | 3054 | 2.70 | |||
3 | A' | 3213 | 3026 | 1.25 | |||
4 | A' | 2756 | 2595 | 1.42 | |||
5 | A' | 1695 | 1596 | 23.90 | |||
6 | A' | 1462 | 1376 | 6.74 | |||
7 | A' | 1331 | 1253 | 2.69 | |||
8 | A' | 1108 | 1044 | 20.53 | |||
9 | A' | 918 | 865 | 5.33 | |||
10 | A' | 728 | 686 | 13.87 | |||
11 | A' | 384 | 361 | 4.12 | |||
12 | A" | 1019 | 959 | 16.62 | |||
13 | A" | 918 | 865 | 33.43 | |||
14 | A" | 614 | 578 | 10.28 | |||
15 | A" | 265 | 249 | 14.74 |
A | B | C |
---|---|---|
1.68345 | 0.19472 | 0.17453 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.289 | 1.093 | 0.000 |
C2 | 0.000 | 0.763 | 0.000 |
S3 | -0.693 | -0.852 | 0.000 |
H4 | 2.077 | 0.352 | 0.000 |
H5 | 1.586 | 2.131 | 0.000 |
H6 | -0.768 | 1.527 | 0.000 |
H7 | 0.465 | -1.522 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3300 | 2.7762 | 1.0815 | 1.0806 | 2.1016 | 2.7410 | C2 | 1.3300 | 1.7573 | 2.1172 | 2.0946 | 1.0825 | 2.3317 | S3 | 2.7762 | 1.7573 | 3.0204 | 3.7541 | 2.3792 | 1.3379 | H4 | 1.0815 | 2.1172 | 3.0204 | 1.8457 | 3.0775 | 2.4719 | H5 | 1.0806 | 2.0946 | 3.7541 | 1.8457 | 2.4303 | 3.8213 | H6 | 2.1016 | 1.0825 | 2.3792 | 3.0775 | 2.4303 | 3.2878 | H7 | 2.7410 | 2.3317 | 1.3379 | 2.4719 | 3.8213 | 3.2878 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.570 | C1 | C2 | H6 | 120.832 | |
C2 | C1 | H4 | 122.462 | C2 | C1 | H5 | 120.317 | |
C2 | S3 | H7 | 96.823 | S3 | C2 | H6 | 111.598 | |
H4 | C1 | H5 | 117.221 |