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 | -23.598171 |
Energy at 298.15K | -23.601749 |
HF Energy | -23.212300 |
Nuclear repulsion energy | 35.178160 |
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' | 3285 | 3130 | 9.79 | |||
2 | A' | 3216 | 3064 | 4.51 | |||
3 | A' | 3178 | 3028 | 2.88 | |||
4 | A' | 2710 | 2582 | 3.99 | |||
5 | A' | 1634 | 1557 | 32.30 | |||
6 | A' | 1442 | 1374 | 10.82 | |||
7 | A' | 1311 | 1249 | 1.05 | |||
8 | A' | 1094 | 1042 | 26.71 | |||
9 | A' | 909 | 866 | 6.62 | |||
10 | A' | 723 | 688 | 17.63 | |||
11 | A' | 381 | 363 | 4.14 | |||
12 | A" | 975 | 929 | 44.23 | |||
13 | A" | 773 | 737 | 53.32 | |||
14 | A" | 579 | 552 | 11.21 | |||
15 | A" | 229 | 218 | 19.44 |
A | B | C |
---|---|---|
1.64496 | 0.19066 | 0.17086 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.310 | 1.098 | 0.000 |
C2 | 0.000 | 0.771 | 0.000 |
S3 | -0.705 | -0.858 | 0.000 |
H4 | 2.098 | 0.349 | 0.000 |
H5 | 1.606 | 2.143 | 0.000 |
H6 | -0.764 | 1.547 | 0.000 |
H7 | 0.469 | -1.528 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3506 | 2.8079 | 1.0872 | 1.0857 | 2.1222 | 2.7576 | C2 | 1.3506 | 1.7747 | 2.1404 | 2.1118 | 1.0884 | 2.3468 | S3 | 2.8079 | 1.7747 | 3.0514 | 3.7867 | 2.4050 | 1.3518 | H4 | 1.0872 | 2.1404 | 3.0514 | 1.8603 | 3.1026 | 2.4853 | H5 | 1.0857 | 2.1118 | 3.7867 | 1.8603 | 2.4433 | 3.8428 | H6 | 2.1222 | 1.0884 | 2.4050 | 3.1026 | 2.4433 | 3.3128 | H7 | 2.7576 | 2.3468 | 1.3518 | 2.4853 | 3.8428 | 3.3128 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.390 | C1 | C2 | H6 | 120.564 | |
C2 | C1 | H4 | 122.441 | C2 | C1 | H5 | 119.784 | |
C2 | S3 | H7 | 96.350 | S3 | C2 | H6 | 112.046 | |
H4 | C1 | H5 | 117.775 |