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 | -1811.191444 |
Energy at 298.15K | -1811.195946 |
HF Energy | -1810.570641 |
Nuclear repulsion energy | 785.046348 |
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 | 698 | 667 | 0.00 | |||
2 | A1 | 563 | 538 | 0.00 | |||
3 | A1 | 181 | 173 | 0.00 | |||
4 | A2 | 722 | 690 | 0.00 | |||
5 | A2 | 237 | 227 | 0.00 | |||
6 | B1 | 714 | 682 | 0.00 | |||
7 | B1 | 328 | 314 | 0.00 | |||
8 | B2 | 952 | 910 | 53.42 | |||
9 | B2 | 542 | 518 | 59.20 | |||
10 | B2 | 158 | 151 | 0.32 | |||
11 | E | 800 | 765 | 2.37 | |||
11 | E | 800 | 765 | 2.37 | |||
12 | E | 688 | 657 | 74.69 | |||
12 | E | 688 | 657 | 74.69 | |||
13 | E | 503 | 481 | 9.34 | |||
13 | E | 503 | 481 | 9.34 | |||
14 | E | 307 | 293 | 13.60 | |||
14 | E | 307 | 293 | 13.60 |
A | B | C |
---|---|---|
0.04923 | 0.04923 | 0.03796 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.316 | 1.316 | 0.000 |
N2 | -1.316 | 1.316 | 0.000 |
N3 | -1.316 | -1.316 | 0.000 |
N4 | 1.316 | -1.316 | 0.000 |
S5 | 0.000 | 1.399 | 0.970 |
S6 | 0.000 | -1.399 | 0.970 |
S7 | 1.399 | 0.000 | -0.970 |
S8 | -1.399 | 0.000 | -0.970 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.6319 | 3.7221 | 2.6319 | 1.6370 | 3.1688 | 1.6370 | 3.1688 | N2 | 2.6319 | 2.6319 | 3.7221 | 1.6370 | 3.1688 | 3.1688 | 1.6370 | N3 | 3.7221 | 2.6319 | 2.6319 | 3.1688 | 1.6370 | 3.1688 | 1.6370 | N4 | 2.6319 | 3.7221 | 2.6319 | 3.1688 | 1.6370 | 1.6370 | 3.1688 | S5 | 1.6370 | 1.6370 | 3.1688 | 3.1688 | 2.7970 | 2.7707 | 2.7707 | S6 | 3.1688 | 3.1688 | 1.6370 | 1.6370 | 2.7970 | 2.7707 | 2.7707 | S7 | 1.6370 | 3.1688 | 3.1688 | 1.6370 | 2.7707 | 2.7707 | 2.7970 | S8 | 3.1688 | 1.6370 | 1.6370 | 3.1688 | 2.7707 | 2.7707 | 2.7970 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 107.003 | N1 | S7 | N4 | 107.003 | |
N2 | S8 | N3 | 107.003 | N3 | S6 | N4 | 107.003 | |
S5 | N1 | S7 | 115.615 | S5 | N2 | S8 | 115.615 | |
S6 | N3 | S8 | 115.615 | S6 | N4 | S7 | 115.615 |