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 | -835.694249 |
Energy at 298.15K | |
HF Energy | -835.256310 |
Nuclear repulsion energy | 141.291303 |
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 | 3092 | 2961 | 11.97 | |||
2 | A | 2619 | 2508 | 3.69 | |||
3 | A | 1482 | 1419 | 1.91 | |||
4 | A | 1252 | 1199 | 2.60 | |||
5 | A | 927 | 887 | 5.76 | |||
6 | A | 659 | 631 | 2.51 | |||
7 | A | 304 | 291 | 16.38 | |||
8 | A | 247 | 236 | 8.55 | |||
9 | B | 3147 | 3013 | 2.09 | |||
10 | B | 2619 | 2508 | 11.08 | |||
11 | B | 1325 | 1269 | 21.74 | |||
12 | B | 1044 | 999 | 35.24 | |||
13 | B | 794 | 760 | 24.98 | |||
14 | B | 728 | 697 | 1.05 | |||
15 | B | 261 | 250 | 40.56 |
A | B | C |
---|---|---|
0.89127 | 0.10463 | 0.09815 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.773 |
S2 | 0.000 | 1.549 | -0.180 |
S3 | 0.000 | -1.549 | -0.180 |
H4 | 0.879 | -0.052 | 1.420 |
H5 | -0.879 | 0.052 | 1.420 |
H6 | 1.145 | 1.302 | -0.852 |
H7 | -1.145 | -1.302 | -0.852 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8194 | 1.8194 | 1.0923 | 1.0923 | 2.3764 | 2.3764 | S2 | 1.8194 | 3.0987 | 2.4283 | 2.3614 | 1.3500 | 3.1451 | S3 | 1.8194 | 3.0987 | 2.3614 | 2.4283 | 3.1451 | 1.3500 | H4 | 1.0923 | 2.4283 | 2.3614 | 1.7611 | 2.6579 | 3.2893 | H5 | 1.0923 | 2.3614 | 2.4283 | 1.7611 | 3.2893 | 2.6579 | H6 | 2.3764 | 1.3500 | 3.1451 | 2.6579 | 3.2893 | 3.4673 | H7 | 2.3764 | 3.1451 | 1.3500 | 3.2893 | 2.6579 | 3.4673 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.013 | C1 | S3 | H7 | 96.013 | |
S2 | C1 | S3 | 116.763 | S2 | C1 | H4 | 110.521 | |
S2 | C1 | H5 | 105.659 | S3 | C1 | H4 | 105.659 | |
S3 | C1 | H5 | 110.521 | H4 | C1 | H5 | 107.437 |