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 | -476.148660 |
Energy at 298.15K | -476.152353 |
HF Energy | -475.609054 |
Nuclear repulsion energy | 93.560927 |
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' | 3291 | 3291 | 5.53 | |||
2 | A' | 3233 | 3233 | 1.85 | |||
3 | A' | 3197 | 3197 | 1.78 | |||
4 | A' | 2756 | 2756 | 1.00 | |||
5 | A' | 1689 | 1689 | 34.58 | |||
6 | A' | 1456 | 1456 | 7.99 | |||
7 | A' | 1328 | 1328 | 1.72 | |||
8 | A' | 1102 | 1102 | 21.01 | |||
9 | A' | 913 | 913 | 4.83 | |||
10 | A' | 718 | 718 | 15.79 | |||
11 | A' | 380 | 380 | 3.96 | |||
12 | A" | 1009 | 1009 | 22.62 | |||
13 | A" | 905 | 905 | 39.73 | |||
14 | A" | 611 | 611 | 14.58 | |||
15 | A" | 258 | 258 | 11.71 |
A | B | C |
---|---|---|
1.68566 | 0.19479 | 0.17462 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.290 | 1.092 | 0.000 |
C2 | 0.000 | 0.763 | 0.000 |
S3 | -0.693 | -0.851 | 0.000 |
H4 | 2.072 | 0.348 | 0.000 |
H5 | 1.583 | 2.130 | 0.000 |
H6 | -0.762 | 1.529 | 0.000 |
H7 | 0.464 | -1.517 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3307 | 2.7764 | 1.0798 | 1.0785 | 2.0978 | 2.7361 | C2 | 1.3307 | 1.7574 | 2.1130 | 2.0914 | 1.0803 | 2.3267 | S3 | 2.7764 | 1.7574 | 3.0138 | 3.7510 | 2.3813 | 1.3348 | H4 | 1.0798 | 2.1130 | 3.0138 | 1.8478 | 3.0704 | 2.4617 | H5 | 1.0785 | 2.0914 | 3.7510 | 1.8478 | 2.4214 | 3.8142 | H6 | 2.0978 | 1.0803 | 2.3813 | 3.0704 | 2.4214 | 3.2830 | H7 | 2.7361 | 2.3267 | 1.3348 | 2.4617 | 3.8142 | 3.2830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.531 | C1 | C2 | H6 | 120.588 | |
C2 | C1 | H4 | 122.123 | C2 | C1 | H5 | 120.105 | |
C2 | S3 | H7 | 96.653 | S3 | C2 | H6 | 111.881 | |
H4 | C1 | H5 | 117.772 |