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 | -1808.779889 |
Energy at 298.15K | -1808.784343 |
HF Energy | -1807.501766 |
Nuclear repulsion energy | 786.210427 |
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 | 716 | 674 | 0.00 | |||
2 | A1 | 588 | 553 | 0.00 | |||
3 | A1 | 206 | 194 | 0.00 | |||
4 | A2 | 749 | 705 | 0.00 | |||
5 | A2 | 250 | 235 | 0.00 | |||
6 | B1 | 734 | 691 | 0.00 | |||
7 | B1 | 344 | 324 | 0.00 | |||
8 | B2 | 988 | 930 | 75.91 | |||
9 | B2 | 569 | 536 | 96.02 | |||
10 | B2 | 171 | 161 | 0.16 | |||
11 | E | 725 | 682 | 1.81 | |||
11 | E | 725 | 682 | 1.82 | |||
12 | E | 695 | 654 | 120.08 | |||
12 | E | 695 | 654 | 120.09 | |||
13 | E | 515 | 485 | 8.40 | |||
13 | E | 515 | 485 | 8.39 | |||
14 | E | 256 | 241 | 48.68 | |||
14 | E | 256 | 241 | 48.73 |
A | B | C |
---|---|---|
0.04929 | 0.04929 | 0.03850 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.313 | 1.313 | 0.000 |
N2 | -1.313 | 1.313 | 0.000 |
N3 | -1.313 | -1.313 | 0.000 |
N4 | 1.313 | -1.313 | 0.000 |
S5 | 0.000 | 1.383 | 0.981 |
S6 | 0.000 | -1.383 | 0.981 |
S7 | 1.383 | 0.000 | -0.981 |
S8 | -1.383 | 0.000 | -0.981 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.6262 | 3.7140 | 2.6262 | 1.6406 | 3.1556 | 1.6406 | 3.1556 | N2 | 2.6262 | 2.6262 | 3.7140 | 1.6406 | 3.1556 | 3.1556 | 1.6406 | N3 | 3.7140 | 2.6262 | 2.6262 | 3.1556 | 1.6406 | 3.1556 | 1.6406 | N4 | 2.6262 | 3.7140 | 2.6262 | 3.1556 | 1.6406 | 1.6406 | 3.1556 | S5 | 1.6406 | 1.6406 | 3.1556 | 3.1556 | 2.7669 | 2.7708 | 2.7708 | S6 | 3.1556 | 3.1556 | 1.6406 | 1.6406 | 2.7669 | 2.7708 | 2.7708 | S7 | 1.6406 | 3.1556 | 3.1556 | 1.6406 | 2.7708 | 2.7708 | 2.7669 | S8 | 3.1556 | 1.6406 | 1.6406 | 3.1556 | 2.7708 | 2.7708 | 2.7669 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 106.332 | N1 | S7 | N4 | 106.332 | |
N2 | S8 | N3 | 106.332 | N3 | S6 | N4 | 106.332 | |
S5 | N1 | S7 | 115.226 | S5 | N2 | S8 | 115.226 | |
S6 | N3 | S8 | 115.226 | S6 | N4 | S7 | 115.226 |