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 | -835.568871 |
Energy at 298.15K | |
HF Energy | -835.204689 |
Nuclear repulsion energy | 141.937816 |
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 | 3199 | 2955 | 8.65 | |||
2 | A | 2820 | 2605 | 5.07 | |||
3 | A | 1544 | 1427 | 2.31 | |||
4 | A | 1288 | 1190 | 1.24 | |||
5 | A | 964 | 890 | 5.00 | |||
6 | A | 686 | 633 | 3.65 | |||
7 | A | 317 | 293 | 20.29 | |||
8 | A | 255 | 236 | 5.76 | |||
9 | B | 3258 | 3009 | 1.16 | |||
10 | B | 2819 | 2604 | 12.42 | |||
11 | B | 1367 | 1262 | 20.94 | |||
12 | B | 1078 | 996 | 32.57 | |||
13 | B | 830 | 767 | 18.32 | |||
14 | B | 762 | 704 | 0.71 | |||
15 | B | 265 | 245 | 43.00 |
A | B | C |
---|---|---|
0.89270 | 0.10586 | 0.09904 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.777 |
S2 | 0.000 | 1.541 | -0.179 |
S3 | 0.000 | -1.541 | -0.179 |
H4 | 0.875 | -0.050 | 1.420 |
H5 | -0.875 | 0.050 | 1.420 |
H6 | 1.106 | 1.284 | -0.886 |
H7 | -1.106 | -1.284 | -0.886 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8137 | 1.8137 | 1.0873 | 1.0873 | 2.3741 | 2.3741 | S2 | 1.8137 | 3.0827 | 2.4201 | 2.3548 | 1.3378 | 3.1153 | S3 | 1.8137 | 3.0827 | 2.3548 | 2.4201 | 3.1153 | 1.3378 | H4 | 1.0873 | 2.4201 | 2.3548 | 1.7537 | 2.6738 | 3.2809 | H5 | 1.0873 | 2.3548 | 2.4201 | 1.7537 | 3.2809 | 2.6738 | H6 | 2.3741 | 1.3378 | 3.1153 | 2.6738 | 3.2809 | 3.3895 | H7 | 2.3741 | 3.1153 | 1.3378 | 3.2809 | 2.6738 | 3.3895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.593 | C1 | S3 | H7 | 96.593 | |
S2 | C1 | S3 | 116.387 | S2 | C1 | H4 | 110.556 | |
S2 | C1 | H5 | 105.795 | S3 | C1 | H4 | 105.795 | |
S3 | C1 | H5 | 110.556 | H4 | C1 | H5 | 107.497 |