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 | -835.614229 |
Energy at 298.15K | |
HF Energy | -835.204326 |
Nuclear repulsion energy | 141.606955 |
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 | 3162 | 2968 | 7.75 | |||
2 | A | 2760 | 2590 | 5.01 | |||
3 | A | 1521 | 1428 | 2.28 | |||
4 | A | 1265 | 1188 | 1.29 | |||
5 | A | 948 | 890 | 5.18 | |||
6 | A | 673 | 632 | 3.63 | |||
7 | A | 316 | 297 | 20.48 | |||
8 | A | 252 | 237 | 4.76 | |||
9 | B | 3221 | 3023 | 1.17 | |||
10 | B | 2759 | 2589 | 12.44 | |||
11 | B | 1345 | 1262 | 20.73 | |||
12 | B | 1058 | 993 | 30.29 | |||
13 | B | 811 | 761 | 18.47 | |||
14 | B | 753 | 706 | 0.81 | |||
15 | B | 263 | 247 | 43.70 |
A | B | C |
---|---|---|
0.88533 | 0.10553 | 0.09868 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.781 |
S2 | 0.000 | 1.544 | -0.180 |
S3 | 0.000 | -1.544 | -0.180 |
H4 | 0.879 | -0.051 | 1.425 |
H5 | -0.879 | 0.051 | 1.425 |
H6 | 1.106 | 1.270 | -0.893 |
H7 | -1.106 | -1.270 | -0.893 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8186 | 1.8186 | 1.0905 | 1.0905 | 2.3743 | 2.3743 | S2 | 1.8186 | 3.0882 | 2.4274 | 2.3611 | 1.3439 | 3.1068 | S3 | 1.8186 | 3.0882 | 2.3611 | 2.4274 | 3.1068 | 1.3439 | H4 | 1.0905 | 2.4274 | 2.3611 | 1.7603 | 2.6775 | 3.2855 | H5 | 1.0905 | 2.3611 | 2.4274 | 1.7603 | 3.2855 | 2.6775 | H6 | 2.3743 | 1.3439 | 3.1068 | 2.6775 | 3.2855 | 3.3684 | H7 | 2.3743 | 3.1068 | 1.3439 | 3.2855 | 2.6775 | 3.3684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.156 | C1 | S3 | H7 | 96.156 | |
S2 | C1 | S3 | 116.221 | S2 | C1 | H4 | 110.605 | |
S2 | C1 | H5 | 105.777 | S3 | C1 | H4 | 105.777 | |
S3 | C1 | H5 | 110.605 | H4 | C1 | H5 | 107.627 |