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 | -835.894322 |
Energy at 298.15K | |
HF Energy | -835.310023 |
Nuclear repulsion energy | 149.002937 |
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 | 3177 | 3040 | 4.21 | |||
2 | A | 3162 | 3026 | 4.24 | |||
3 | A | 3070 | 2938 | 15.66 | |||
4 | A | 2697 | 2581 | 2.07 | |||
5 | A | 1508 | 1443 | 7.49 | |||
6 | A | 1488 | 1424 | 8.16 | |||
7 | A | 1377 | 1318 | 3.10 | |||
8 | A | 1000 | 957 | 5.00 | |||
9 | A | 996 | 953 | 1.91 | |||
10 | A | 902 | 863 | 4.32 | |||
11 | A | 731 | 700 | 0.92 | |||
12 | A | 525 | 502 | 0.45 | |||
13 | A | 314 | 300 | 12.40 | |||
14 | A | 244 | 233 | 0.12 | |||
15 | A | 174 | 167 | 0.27 |
A | B | C |
---|---|---|
0.55309 | 0.14700 | 0.12170 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.630 | 0.696 | -0.005 |
S2 | -0.483 | -0.710 | 0.014 |
S3 | 1.349 | 0.243 | -0.087 |
H4 | 1.541 | 0.432 | 1.229 |
H5 | -1.470 | 1.301 | -0.894 |
H6 | -2.633 | 0.270 | -0.028 |
H7 | -1.511 | 1.299 | 0.891 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8143 | 3.0136 | 3.4126 | 1.0868 | 1.0900 | 1.0871 | S2 | 1.8143 | 2.0671 | 2.6222 | 2.4169 | 2.3629 | 2.4216 | S3 | 3.0136 | 2.0671 | 1.3428 | 3.1168 | 3.9818 | 3.2016 | H4 | 3.4126 | 2.6222 | 1.3428 | 3.7850 | 4.3618 | 3.1909 | H5 | 1.0868 | 2.4169 | 3.1168 | 3.7850 | 1.7791 | 1.7855 | H6 | 1.0900 | 2.3629 | 3.9818 | 4.3618 | 1.7791 | 1.7784 | H7 | 1.0871 | 2.4216 | 3.2016 | 3.1909 | 1.7855 | 1.7784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | S3 | 101.674 | S2 | C1 | H5 | 110.305 | |
S2 | C1 | H6 | 106.197 | S2 | C1 | H7 | 110.639 | |
S2 | S3 | H4 | 98.287 | H5 | C1 | H6 | 109.633 | |
H5 | C1 | H7 | 110.432 | H6 | C1 | H7 | 109.542 |