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 | -476.017173 |
Energy at 298.15K | -476.020845 |
HF Energy | -475.576303 |
Nuclear repulsion energy | 92.614266 |
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' | 3294 | 3193 | 4.85 | |||
2 | A' | 3222 | 3122 | 2.32 | |||
3 | A' | 3187 | 3088 | 1.55 | |||
4 | A' | 2745 | 2661 | 0.55 | |||
5 | A' | 1638 | 1588 | 39.58 | |||
6 | A' | 1423 | 1379 | 9.14 | |||
7 | A' | 1294 | 1254 | 1.66 | |||
8 | A' | 1078 | 1045 | 21.20 | |||
9 | A' | 888 | 861 | 4.20 | |||
10 | A' | 713 | 691 | 17.83 | |||
11 | A' | 376 | 365 | 4.09 | |||
12 | A" | 977 | 947 | 24.69 | |||
13 | A" | 884 | 856 | 37.40 | |||
14 | A" | 600 | 582 | 16.12 | |||
15 | A" | 262 | 254 | 11.29 |
A | B | C |
---|---|---|
1.65037 | 0.19097 | 0.17116 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.308 | 1.100 | 0.000 |
C2 | 0.000 | 0.766 | 0.000 |
S3 | -0.703 | -0.857 | 0.000 |
H4 | 2.101 | 0.348 | 0.000 |
H5 | 1.599 | 2.152 | 0.000 |
H6 | -0.771 | 1.542 | 0.000 |
H7 | 0.467 | -1.531 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3503 | 2.8063 | 1.0924 | 1.0912 | 2.1262 | 2.7623 | C2 | 1.3503 | 1.7690 | 2.1420 | 2.1157 | 1.0940 | 2.3443 | S3 | 2.8063 | 1.7690 | 3.0514 | 3.7883 | 2.4003 | 1.3500 | H4 | 1.0924 | 2.1420 | 3.0514 | 1.8725 | 3.1104 | 2.4897 | H5 | 1.0912 | 2.1157 | 3.7883 | 1.8725 | 2.4473 | 3.8529 | H6 | 2.1262 | 1.0940 | 2.4003 | 3.1104 | 2.4473 | 3.3133 | H7 | 2.7623 | 2.3443 | 1.3500 | 2.4897 | 3.8529 | 3.3133 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.714 | C1 | C2 | H6 | 120.520 | |
C2 | C1 | H4 | 122.178 | C2 | C1 | H5 | 119.744 | |
C2 | S3 | H7 | 96.540 | S3 | C2 | H6 | 111.766 | |
H4 | C1 | H5 | 118.078 |