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 | -1807.700836 |
Energy at 298.15K | -1807.704686 |
HF Energy | -1807.069217 |
Nuclear repulsion energy | 735.922446 |
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 | 632 | 591 | 0.00 | |||
2 | A1 | 547 | 512 | 0.00 | |||
3 | A1 | 182 | 170 | 0.00 | |||
4 | A2 | 613 | 573 | 0.00 | |||
5 | A2 | 200 | 187 | 0.00 | |||
6 | B1 | 565 | 528 | 0.00 | |||
7 | B1 | 312 | 291 | 0.00 | |||
8 | B2 | 891 | 833 | 25.67 | |||
9 | B2 | 490 | 458 | 97.38 | |||
10 | B2 | 155 | 145 | 0.07 | |||
11 | E | 731 | 684 | 0.15 | |||
11 | E | 731 | 684 | 0.15 | |||
12 | E | 627 | 586 | 54.05 | |||
12 | E | 627 | 586 | 54.03 | |||
13 | E | 464 | 434 | 36.22 | |||
13 | E | 464 | 434 | 36.20 | |||
14 | E | 258 | 241 | 8.56 | |||
14 | E | 258 | 241 | 8.56 |
A | B | C |
---|---|---|
0.04313 | 0.04313 | 0.03357 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.395 | 1.395 | 0.000 |
N2 | -1.395 | 1.395 | 0.000 |
N3 | -1.395 | -1.395 | 0.000 |
N4 | 1.395 | -1.395 | 0.000 |
S5 | 0.000 | 1.491 | 1.046 |
S6 | 0.000 | -1.491 | 1.046 |
S7 | 1.491 | 0.000 | -1.046 |
S8 | -1.491 | 0.000 | -1.046 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.7891 | 3.9444 | 2.7891 | 1.7457 | 3.3711 | 1.7457 | 3.3711 | N2 | 2.7891 | 2.7891 | 3.9444 | 1.7457 | 3.3711 | 3.3711 | 1.7457 | N3 | 3.9444 | 2.7891 | 2.7891 | 3.3711 | 1.7457 | 3.3711 | 1.7457 | N4 | 2.7891 | 3.9444 | 2.7891 | 3.3711 | 1.7457 | 1.7457 | 3.3711 | S5 | 1.7457 | 1.7457 | 3.3711 | 3.3711 | 2.9820 | 2.9697 | 2.9697 | S6 | 3.3711 | 3.3711 | 1.7457 | 1.7457 | 2.9820 | 2.9697 | 2.9697 | S7 | 1.7457 | 3.3711 | 3.3711 | 1.7457 | 2.9697 | 2.9697 | 2.9820 | S8 | 3.3711 | 1.7457 | 1.7457 | 3.3711 | 2.9697 | 2.9697 | 2.9820 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 106.044 | N1 | S7 | N4 | 106.044 | |
N2 | S8 | N3 | 106.044 | N3 | S6 | N4 | 106.044 | |
S5 | N1 | S7 | 116.553 | S5 | N2 | S8 | 116.553 | |
S6 | N3 | S8 | 116.553 | S6 | N4 | S7 | 116.553 |