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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -835.783972 |
Energy at 298.15K | |
HF Energy | -835.290449 |
Nuclear repulsion energy | 142.881202 |
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 | 3190 | 3190 | 7.22 | |||
2 | A | 2827 | 2827 | 0.05 | |||
3 | A | 1516 | 1516 | 1.19 | |||
4 | A | 1261 | 1261 | 0.46 | |||
5 | A | 951 | 951 | 3.84 | |||
6 | A | 677 | 677 | 3.06 | |||
7 | A | 305 | 305 | 10.21 | |||
8 | A | 230 | 230 | 5.03 | |||
9 | B | 3247 | 3247 | 1.19 | |||
10 | B | 2826 | 2826 | 0.18 | |||
11 | B | 1325 | 1325 | 20.50 | |||
12 | B | 1056 | 1056 | 19.80 | |||
13 | B | 826 | 826 | 15.64 | |||
14 | B | 743 | 743 | 0.32 | |||
15 | B | 248 | 248 | 34.75 |
A | B | C |
---|---|---|
0.90217 | 0.10737 | 0.10036 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.775 |
S2 | 0.000 | 1.531 | -0.177 |
S3 | 0.000 | -1.531 | -0.177 |
H4 | 0.872 | -0.052 | 1.411 |
H5 | -0.872 | 0.052 | 1.411 |
H6 | 1.085 | 1.269 | -0.896 |
H7 | -1.085 | -1.269 | -0.896 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8028 | 1.8028 | 1.0802 | 1.0802 | 2.3614 | 2.3614 | S2 | 1.8028 | 3.0616 | 2.4056 | 2.3385 | 1.3273 | 3.0870 | S3 | 1.8028 | 3.0616 | 2.3385 | 2.4056 | 3.0870 | 1.3273 | H4 | 1.0802 | 2.4056 | 2.3385 | 1.7464 | 2.6660 | 3.2599 | H5 | 1.0802 | 2.3385 | 2.4056 | 1.7464 | 3.2599 | 2.6660 | H6 | 2.3614 | 1.3273 | 3.0870 | 2.6660 | 3.2599 | 3.3386 | H7 | 2.3614 | 3.0870 | 1.3273 | 3.2599 | 2.6660 | 3.3386 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.777 | C1 | S3 | H7 | 96.777 | |
S2 | C1 | S3 | 116.239 | S2 | C1 | H4 | 110.594 | |
S2 | C1 | H5 | 105.669 | S3 | C1 | H4 | 105.669 | |
S3 | C1 | H5 | 110.594 | H4 | C1 | H5 | 107.874 |