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 | -475.741703 |
Energy at 298.15K | -475.745258 |
HF Energy | -475.472035 |
Nuclear repulsion energy | 90.475692 |
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' | 3225 | 3094 | 17.71 | |||
2 | A' | 3200 | 3070 | 1.13 | |||
3 | A' | 3137 | 3010 | 4.14 | |||
4 | A' | 2449 | 2350 | 42.21 | |||
5 | A' | 1673 | 1605 | 13.37 | |||
6 | A' | 1474 | 1415 | 8.20 | |||
7 | A' | 1338 | 1284 | 4.24 | |||
8 | A' | 1099 | 1055 | 18.01 | |||
9 | A' | 879 | 844 | 11.26 | |||
10 | A' | 644 | 618 | 10.96 | |||
11 | A' | 377 | 362 | 3.66 | |||
12 | A" | 998 | 958 | 35.38 | |||
13 | A" | 935 | 897 | 39.80 | |||
14 | A" | 596 | 572 | 13.15 | |||
15 | A" | 201 | 193 | 26.86 |
A | B | C |
---|---|---|
1.59655 | 0.18084 | 0.16244 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.303 | 1.155 | 0.000 |
C2 | 0.000 | 0.814 | 0.000 |
S3 | -0.703 | -0.901 | 0.000 |
H4 | 2.109 | 0.417 | 0.000 |
H5 | 1.604 | 2.205 | 0.000 |
H6 | -0.798 | 1.556 | 0.000 |
H7 | 0.510 | -1.570 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3472 | 2.8727 | 1.0929 | 1.0920 | 2.1395 | 2.8382 | C2 | 1.3472 | 1.8533 | 2.1464 | 2.1232 | 1.0905 | 2.4376 | S3 | 2.8727 | 1.8533 | 3.1061 | 3.8689 | 2.4596 | 1.3851 | H4 | 1.0929 | 2.1464 | 3.1061 | 1.8578 | 3.1230 | 2.5511 | H5 | 1.0920 | 2.1232 | 3.8689 | 1.8578 | 2.4880 | 3.9303 | H6 | 2.1395 | 1.0905 | 2.4596 | 3.1230 | 2.4880 | 3.3892 | H7 | 2.8382 | 2.4376 | 1.3851 | 2.5511 | 3.9303 | 3.3892 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 126.974 | C1 | C2 | H6 | 122.373 | |
C2 | C1 | H4 | 122.855 | C2 | C1 | H5 | 120.661 | |
C2 | S3 | H7 | 96.586 | S3 | C2 | H6 | 110.653 | |
H4 | C1 | H5 | 116.484 |