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 | -1808.867808 |
Energy at 298.15K | -1808.872355 |
HF Energy | -1807.589543 |
Nuclear repulsion energy | 785.347028 |
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 | 723 | 685 | 0.00 | |||
2 | A1 | 578 | 548 | 0.00 | |||
3 | A1 | 209 | 198 | 0.00 | |||
4 | A2 | 720 | 682 | 0.00 | |||
5 | A2 | 255 | 242 | 0.00 | |||
6 | B1 | 735 | 696 | 0.00 | |||
7 | B1 | 348 | 330 | 0.00 | |||
8 | B2 | 969 | 918 | 59.43 | |||
9 | B2 | 554 | 525 | 76.49 | |||
10 | B2 | 175 | 166 | 0.17 | |||
11 | E | 740 | 701 | 1.06 | |||
11 | E | 740 | 701 | 1.06 | |||
12 | E | 706 | 668 | 99.84 | |||
12 | E | 706 | 668 | 99.83 | |||
13 | E | 517 | 490 | 5.91 | |||
13 | E | 517 | 490 | 5.91 | |||
14 | E | 271 | 257 | 32.70 | |||
14 | E | 271 | 257 | 32.73 |
A | B | C |
---|---|---|
0.04916 | 0.04916 | 0.03896 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.321 | 1.321 | 0.000 |
N2 | -1.321 | 1.321 | 0.000 |
N3 | -1.321 | -1.321 | 0.000 |
N4 | 1.321 | -1.321 | 0.000 |
S5 | 0.000 | 1.362 | 0.995 |
S6 | 0.000 | -1.362 | 0.995 |
S7 | 1.362 | 0.000 | -0.995 |
S8 | -1.362 | 0.000 | -0.995 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.6425 | 3.7371 | 2.6425 | 1.6543 | 3.1518 | 1.6543 | 3.1518 | N2 | 2.6425 | 2.6425 | 3.7371 | 1.6543 | 3.1518 | 3.1518 | 1.6543 | N3 | 3.7371 | 2.6425 | 2.6425 | 3.1518 | 1.6543 | 3.1518 | 1.6543 | N4 | 2.6425 | 3.7371 | 2.6425 | 3.1518 | 1.6543 | 1.6543 | 3.1518 | S5 | 1.6543 | 1.6543 | 3.1518 | 3.1518 | 2.7236 | 2.7689 | 2.7689 | S6 | 3.1518 | 3.1518 | 1.6543 | 1.6543 | 2.7236 | 2.7689 | 2.7689 | S7 | 1.6543 | 3.1518 | 3.1518 | 1.6543 | 2.7689 | 2.7689 | 2.7236 | S8 | 3.1518 | 1.6543 | 1.6543 | 3.1518 | 2.7689 | 2.7689 | 2.7236 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 106.004 | N1 | S7 | N4 | 106.004 | |
N2 | S8 | N3 | 106.004 | N3 | S6 | N4 | 106.004 | |
S5 | N1 | S7 | 113.621 | S5 | N2 | S8 | 113.621 | |
S6 | N3 | S8 | 113.621 | S6 | N4 | S7 | 113.621 |