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 | -835.924943 |
Energy at 298.15K | |
HF Energy | -835.309777 |
Nuclear repulsion energy | 148.629636 |
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 | 3146 | 3062 | ||||
2 | A | 3132 | 3048 | ||||
3 | A | 3037 | 2955 | ||||
4 | A | 2660 | 2589 | ||||
5 | A | 1489 | 1449 | ||||
6 | A | 1470 | 1430 | ||||
7 | A | 1351 | 1315 | ||||
8 | A | 983 | 957 | ||||
9 | A | 980 | 954 | ||||
10 | A | 882 | 859 | ||||
11 | A | 712 | 693 | ||||
12 | A | 513 | 499 | ||||
13 | A | 319 | 311 | ||||
14 | A | 237 | 231 | ||||
15 | A | 178 | 173 |
A | B | C |
---|---|---|
0.54910 | 0.14642 | 0.12114 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.633 | 0.699 | -0.006 |
S2 | -0.484 | -0.713 | 0.014 |
S3 | 1.351 | 0.243 | -0.087 |
H4 | 1.541 | 0.437 | 1.232 |
H5 | -1.468 | 1.305 | -0.896 |
H6 | -2.638 | 0.271 | -0.031 |
H7 | -1.513 | 1.302 | 0.895 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8200 | 3.0199 | 3.4169 | 1.0897 | 1.0929 | 1.0900 | S2 | 1.8200 | 2.0721 | 2.6284 | 2.4225 | 2.3678 | 2.4273 | S3 | 3.0199 | 2.0721 | 1.3471 | 3.1198 | 3.9897 | 3.2082 | H4 | 3.4169 | 2.6284 | 1.3471 | 3.7870 | 4.3691 | 3.1927 | H5 | 1.0897 | 2.4225 | 3.1198 | 3.7870 | 1.7850 | 1.7917 | H6 | 1.0929 | 2.3678 | 3.9897 | 4.3691 | 1.7850 | 1.7845 | H7 | 1.0900 | 2.4273 | 3.2082 | 3.1927 | 1.7917 | 1.7845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.577 | S2 | C1 | H5 | 110.185 | |
S2 | C1 | H6 | 106.046 | S2 | C1 | H7 | 110.533 | |
S2 | S3 | H4 | 98.244 | H5 | C1 | H6 | 109.738 | |
H5 | C1 | H7 | 110.568 | H6 | C1 | H7 | 109.671 |