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 | -476.173265 |
Energy at 298.15K | -476.177101 |
HF Energy | -475.588686 |
Nuclear repulsion energy | 92.944710 |
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' | 3189 | 3189 | 10.40 | |||
2 | A' | 3145 | 3145 | 17.38 | |||
3 | A' | 3067 | 3067 | 6.14 | |||
4 | A' | 1529 | 1529 | 5.13 | |||
5 | A' | 1449 | 1449 | 46.24 | |||
6 | A' | 1435 | 1435 | 22.48 | |||
7 | A' | 1220 | 1220 | 23.91 | |||
8 | A' | 1122 | 1122 | 2.45 | |||
9 | A' | 865 | 865 | 1.86 | |||
10 | A' | 410 | 410 | 0.80 | |||
11 | A" | 3128 | 3128 | 10.07 | |||
12 | A" | 1510 | 1510 | 13.48 | |||
13 | A" | 1078 | 1078 | 6.20 | |||
14 | A" | 783 | 783 | 23.22 | |||
15 | A" | 163 | 163 | 0.15 |
A | B | C |
---|---|---|
1.63846 | 0.19123 | 0.17684 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.619 | 0.000 |
C2 | -1.496 | 0.700 | 0.000 |
S3 | 0.881 | -0.732 | 0.000 |
H4 | 0.515 | 1.582 | 0.000 |
H5 | -1.948 | -0.291 | 0.000 |
H6 | -1.840 | 1.257 | 0.879 |
H7 | -1.840 | 1.257 | -0.879 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4984 | 1.6129 | 1.0919 | 2.1503 | 2.1364 | 2.1364 | C2 | 1.4984 | 2.7751 | 2.1962 | 1.0897 | 1.0957 | 1.0957 | S3 | 1.6129 | 2.7751 | 2.3425 | 2.8628 | 3.4826 | 3.4826 | H4 | 1.0919 | 2.1962 | 2.3425 | 3.0947 | 2.5348 | 2.5348 | H5 | 2.1503 | 1.0897 | 2.8628 | 3.0947 | 1.7836 | 1.7836 | H6 | 2.1364 | 1.0957 | 3.4826 | 2.5348 | 1.7836 | 1.7585 | H7 | 2.1364 | 1.0957 | 3.4826 | 2.5348 | 1.7836 | 1.7585 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.392 | C1 | C2 | H6 | 109.911 | |
C1 | C2 | H7 | 109.911 | C2 | C1 | S3 | 126.197 | |
C2 | C1 | H4 | 115.059 | S3 | C1 | H4 | 118.743 | |
H5 | C2 | H6 | 109.393 | H5 | C2 | H7 | 109.393 | |
H6 | C2 | H7 | 106.725 |