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 | -835.681216 |
Energy at 298.15K | |
HF Energy | -835.221171 |
Nuclear repulsion energy | 148.181804 |
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 | 3204 | 3075 | ||||
2 | A | 3193 | 3064 | ||||
3 | A | 3095 | 2970 | ||||
4 | A | 2709 | 2600 | ||||
5 | A | 1508 | 1447 | ||||
6 | A | 1481 | 1421 | ||||
7 | A | 1411 | 1354 | ||||
8 | A | 1009 | 968 | ||||
9 | A | 1002 | 961 | ||||
10 | A | 909 | 873 | ||||
11 | A | 724 | 695 | ||||
12 | A | 504 | 484 | ||||
13 | A | 290 | 279 | ||||
14 | A | 242 | 232 | ||||
15 | A | 169 | 162 |
A | B | C |
---|---|---|
0.54699 | 0.14530 | 0.12021 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.635 | 0.700 | -0.006 |
S2 | -0.489 | -0.715 | 0.015 |
S3 | 1.358 | 0.242 | -0.087 |
H4 | 1.554 | 0.454 | 1.223 |
H5 | -1.468 | 1.321 | -0.886 |
H6 | -2.642 | 0.280 | -0.049 |
H7 | -1.539 | 1.303 | 0.897 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8214 | 3.0290 | 3.4265 | 1.0892 | 1.0918 | 1.0898 | S2 | 1.8214 | 2.0820 | 2.6445 | 2.4317 | 2.3728 | 2.4393 | S3 | 3.0290 | 2.0820 | 1.3412 | 3.1282 | 4.0001 | 3.2379 | H4 | 3.4265 | 2.6445 | 1.3412 | 3.7852 | 4.3876 | 3.2237 | H5 | 1.0892 | 2.4317 | 3.1282 | 3.7852 | 1.7781 | 1.7840 | H6 | 1.0918 | 2.3728 | 4.0001 | 4.3876 | 1.7781 | 1.7770 | H7 | 1.0898 | 2.4393 | 3.2379 | 3.2237 | 1.7840 | 1.7770 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.580 | S2 | C1 | H5 | 110.805 | |
S2 | C1 | H6 | 106.361 | S2 | C1 | H7 | 111.349 | |
S2 | S3 | H4 | 98.857 | H5 | C1 | H6 | 109.231 | |
H5 | C1 | H7 | 109.915 | H6 | C1 | H7 | 109.087 |