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 | -1799.718916 |
Energy at 298.15K | -1799.723624 |
HF Energy | -1798.941235 |
Nuclear repulsion energy | 788.677777 |
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 | 734 | 683 | 0.00 | |||
2 | A1 | 628 | 585 | 0.00 | |||
3 | A1 | 205 | 190 | 0.00 | |||
4 | A2 | 815 | 758 | 0.00 | |||
5 | A2 | 273 | 254 | 0.00 | |||
6 | B1 | 728 | 677 | 0.00 | |||
7 | B1 | 370 | 345 | 0.00 | |||
8 | B2 | 1077 | 1003 | 100.23 | |||
9 | B2 | 608 | 565 | 126.66 | |||
10 | B2 | 176 | 164 | 0.03 | |||
11 | E | 741 | 690 | 14.52 | |||
11 | E | 741 | 690 | 14.53 | |||
12 | E | 695 | 646 | 131.05 | |||
12 | E | 695 | 646 | 131.07 | |||
13 | E | 544 | 506 | 17.32 | |||
13 | E | 544 | 506 | 17.32 | |||
14 | E | 273 | 254 | 84.87 | |||
14 | E | 273 | 254 | 84.95 |
A | B | C |
---|---|---|
0.04957 | 0.04957 | 0.03795 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.296 | 1.296 | 0.000 |
N2 | -1.296 | 1.296 | 0.000 |
N3 | -1.296 | -1.296 | 0.000 |
N4 | 1.296 | -1.296 | 0.000 |
S5 | 0.000 | 1.415 | 0.960 |
S6 | 0.000 | -1.415 | 0.960 |
S7 | 1.415 | 0.000 | -0.960 |
S8 | -1.415 | 0.000 | -0.960 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.5924 | 3.6662 | 2.5924 | 1.6176 | 3.1547 | 1.6176 | 3.1547 | N2 | 2.5924 | 2.5924 | 3.6662 | 1.6176 | 3.1547 | 3.1547 | 1.6176 | N3 | 3.6662 | 2.5924 | 2.5924 | 3.1547 | 1.6176 | 3.1547 | 1.6176 | N4 | 2.5924 | 3.6662 | 2.5924 | 3.1547 | 1.6176 | 1.6176 | 3.1547 | S5 | 1.6176 | 1.6176 | 3.1547 | 3.1547 | 2.8296 | 2.7737 | 2.7737 | S6 | 3.1547 | 3.1547 | 1.6176 | 1.6176 | 2.8296 | 2.7737 | 2.7737 | S7 | 1.6176 | 3.1547 | 3.1547 | 1.6176 | 2.7737 | 2.7737 | 2.8296 | S8 | 3.1547 | 1.6176 | 1.6176 | 3.1547 | 2.7737 | 2.7737 | 2.8296 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 106.508 | N1 | S7 | N4 | 106.508 | |
N2 | S8 | N3 | 106.508 | N3 | S6 | N4 | 106.508 | |
S5 | N1 | S7 | 118.038 | S5 | N2 | S8 | 118.038 | |
S6 | N3 | S8 | 118.038 | S6 | N4 | S7 | 118.038 |