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 | -475.945972 |
Energy at 298.15K | -475.949660 |
HF Energy | -475.540982 |
Nuclear repulsion energy | 93.074407 |
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 | 3102 | 8.53 | |||
2 | A' | 3251 | 3052 | 3.72 | |||
3 | A' | 3215 | 3018 | 2.36 | |||
4 | A' | 2754 | 2585 | 13.00 | |||
5 | A' | 1719 | 1614 | 23.84 | |||
6 | A' | 1479 | 1388 | 7.19 | |||
7 | A' | 1352 | 1269 | 1.29 | |||
8 | A' | 1121 | 1052 | 24.86 | |||
9 | A' | 935 | 877 | 7.32 | |||
10 | A' | 729 | 684 | 14.24 | |||
11 | A' | 392 | 368 | 4.02 | |||
12 | A" | 1012 | 950 | 27.00 | |||
13 | A" | 892 | 837 | 40.99 | |||
14 | A" | 610 | 573 | 11.80 | |||
15 | A" | 251 | 236 | 19.65 |
A | B | C |
---|---|---|
1.67107 | 0.19273 | 0.17280 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.293 | 1.100 | 0.000 |
C2 | 0.000 | 0.767 | 0.000 |
S3 | -0.696 | -0.857 | 0.000 |
H4 | 2.087 | 0.359 | 0.000 |
H5 | 1.590 | 2.143 | 0.000 |
H6 | -0.770 | 1.533 | 0.000 |
H7 | 0.473 | -1.521 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3349 | 2.7902 | 1.0861 | 1.0844 | 2.1082 | 2.7463 | C2 | 1.3349 | 1.7675 | 2.1265 | 2.1025 | 1.0862 | 2.3372 | S3 | 2.7902 | 1.7675 | 3.0370 | 3.7718 | 2.3915 | 1.3447 | H4 | 1.0861 | 2.1265 | 3.0370 | 1.8516 | 3.0892 | 2.4776 | H5 | 1.0844 | 2.1025 | 3.7718 | 1.8516 | 2.4382 | 3.8305 | H6 | 2.1082 | 1.0862 | 2.3915 | 3.0892 | 2.4382 | 3.2979 | H7 | 2.7463 | 2.3372 | 1.3447 | 2.4776 | 3.8305 | 3.2979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.608 | C1 | C2 | H6 | 120.760 | |
C2 | C1 | H4 | 122.562 | C2 | C1 | H5 | 120.344 | |
C2 | S3 | H7 | 96.404 | S3 | C2 | H6 | 111.631 | |
H4 | C1 | H5 | 117.094 |