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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1799.133253 |
Energy at 298.15K | |
HF Energy | -1798.330651 |
Nuclear repulsion energy | 737.952626 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 602 | 602 | 0.00 | |||
2 | A1 | 536 | 536 | 0.00 | |||
3 | A1 | 224 | 224 | 0.00 | |||
4 | A2 | 576 | 576 | 0.00 | |||
5 | A2 | 197 | 197 | 0.00 | |||
6 | B1 | 554 | 554 | 0.00 | |||
7 | B1 | 317 | 317 | 0.00 | |||
8 | B2 | 811 | 811 | 10.31 | |||
9 | B2 | 465 | 465 | 60.75 | |||
10 | B2 | 185 | 185 | 0.23 | |||
11 | E | 615 | 615 | 12.68 | |||
11 | E | 615 | 615 | 12.68 | |||
12 | E | 488 | 488 | 6.62 | |||
12 | E | 488 | 488 | 6.62 | |||
13 | E | 431 | 431 | 46.79 | |||
13 | E | 431 | 431 | 46.79 | |||
14 | E | 137i | 137i | 22.90 | |||
14 | E | 137i | 137i | 22.90 |
A | B | C |
---|---|---|
0.04336 | 0.04336 | 0.03460 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.406 | 1.406 | 0.000 |
N2 | -1.406 | 1.406 | 0.000 |
N3 | -1.406 | -1.406 | 0.000 |
N4 | 1.406 | -1.406 | 0.000 |
S5 | 0.000 | 1.442 | 1.065 |
S6 | 0.000 | -1.442 | 1.065 |
S7 | 1.442 | 0.000 | -1.065 |
S8 | -1.442 | 0.000 | -1.065 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.8115 | 3.9760 | 2.8115 | 1.7641 | 3.3496 | 1.7641 | 3.3496 | N2 | 2.8115 | 2.8115 | 3.9760 | 1.7641 | 3.3496 | 3.3496 | 1.7641 | N3 | 3.9760 | 2.8115 | 2.8115 | 3.3496 | 1.7641 | 3.3496 | 1.7641 | N4 | 2.8115 | 3.9760 | 2.8115 | 3.3496 | 1.7641 | 1.7641 | 3.3496 | S5 | 1.7641 | 1.7641 | 3.3496 | 3.3496 | 2.8837 | 2.9491 | 2.9491 | S6 | 3.3496 | 3.3496 | 1.7641 | 1.7641 | 2.8837 | 2.9491 | 2.9491 | S7 | 1.7641 | 3.3496 | 3.3496 | 1.7641 | 2.9491 | 2.9491 | 2.8837 | S8 | 3.3496 | 1.7641 | 1.7641 | 3.3496 | 2.9491 | 2.9491 | 2.8837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 105.659 | N1 | S7 | N4 | 105.659 | |
N2 | S8 | N3 | 105.659 | N3 | S6 | N4 | 105.659 | |
S5 | N1 | S7 | 113.407 | S5 | N2 | S8 | 113.407 | |
S6 | N3 | S8 | 113.407 | S6 | N4 | S7 | 113.407 |