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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -831.327792 |
Energy at 298.15K | |
HF Energy | -831.079941 |
Nuclear repulsion energy | 137.707750 |
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 | 3179 | 3081 | 4.98 | |||
2 | A | 3157 | 3060 | 2.79 | |||
3 | A | 3066 | 2972 | 10.04 | |||
4 | A | 2347 | 2275 | 32.01 | |||
5 | A | 1547 | 1499 | 10.18 | |||
6 | A | 1533 | 1486 | 10.88 | |||
7 | A | 1397 | 1354 | 7.48 | |||
8 | A | 995 | 965 | 7.40 | |||
9 | A | 989 | 959 | 3.51 | |||
10 | A | 778 | 754 | 2.23 | |||
11 | A | 613 | 594 | 1.71 | |||
12 | A | 397 | 384 | 0.20 | |||
13 | A | 228 | 221 | 25.67 | |||
14 | A | 200 | 193 | 0.47 | |||
15 | A | 141 | 137 | 0.97 |
A | B | C |
---|---|---|
0.46493 | 0.12502 | 0.10271 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.686 | 0.821 | 0.000 |
S2 | -0.606 | -0.771 | 0.007 |
S3 | 1.488 | 0.239 | -0.087 |
H4 | 1.666 | 0.324 | 1.284 |
H5 | -1.445 | 1.406 | -0.890 |
H6 | -2.722 | 0.467 | -0.034 |
H7 | -1.500 | 1.389 | 0.915 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.9237 | 3.2279 | 3.6231 | 1.0921 | 1.0959 | 1.0925 | S2 | 1.9237 | 2.3264 | 2.8265 | 2.4996 | 2.4522 | 2.5078 | S3 | 3.2279 | 2.3264 | 1.3851 | 3.2577 | 4.2168 | 3.3551 | H4 | 3.6231 | 2.8265 | 1.3851 | 3.9467 | 4.5838 | 3.3604 | H5 | 1.0921 | 2.4996 | 3.2577 | 3.9467 | 1.8012 | 1.8062 | H6 | 1.0959 | 2.4522 | 4.2168 | 4.5838 | 1.8012 | 1.8010 | H7 | 1.0925 | 2.5078 | 3.3551 | 3.3604 | 1.8062 | 1.8010 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 98.395 | S2 | C1 | H5 | 108.806 | |
S2 | C1 | H6 | 105.287 | S2 | C1 | H7 | 109.380 | |
S2 | S3 | H4 | 95.866 | H5 | C1 | H6 | 110.824 | |
H5 | C1 | H7 | 111.550 | H6 | C1 | H7 | 110.777 |