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 | -1809.102947 |
Energy at 298.15K | -1809.107255 |
HF Energy | -1807.588098 |
Nuclear repulsion energy | 746.140433 |
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 | 642 | 622 | 0.00 | |||
2 | A1 | 516 | 500 | 0.00 | |||
3 | A1 | 143 | 139 | 0.00 | |||
4 | A2 | 621 | 602 | 0.00 | |||
5 | A2 | 111 | 108 | 0.00 | |||
6 | B1 | 651 | 631 | 0.00 | |||
7 | B1 | 275 | 267 | 0.00 | |||
8 | B2 | 912 | 884 | 17.86 | |||
9 | B2 | 485 | 471 | 52.97 | |||
10 | B2 | 155 | 150 | 0.12 | |||
11 | E | 1710 | 1657 | 6072.82 | |||
11 | E | 1710 | 1657 | 6072.80 | |||
12 | E | 726 | 704 | 32.09 | |||
12 | E | 726 | 704 | 32.09 | |||
13 | E | 459 | 444 | 95.16 | |||
13 | E | 459 | 444 | 95.16 | |||
14 | E | 380 | 368 | 25.79 | |||
14 | E | 380 | 368 | 25.79 |
A | B | C |
---|---|---|
0.04469 | 0.04469 | 0.03211 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.374 | 1.374 | 0.000 |
N2 | -1.374 | 1.374 | 0.000 |
N3 | -1.374 | -1.374 | 0.000 |
N4 | 1.374 | -1.374 | 0.000 |
S5 | 0.000 | 1.566 | 0.947 |
S6 | 0.000 | -1.566 | 0.947 |
S7 | 1.566 | 0.000 | -0.947 |
S8 | -1.566 | 0.000 | -0.947 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.7479 | 3.8861 | 2.7479 | 1.6796 | 3.3803 | 1.6796 | 3.3803 | N2 | 2.7479 | 2.7479 | 3.8861 | 1.6796 | 3.3803 | 3.3803 | 1.6796 | N3 | 3.8861 | 2.7479 | 2.7479 | 3.3803 | 1.6796 | 3.3803 | 1.6796 | N4 | 2.7479 | 3.8861 | 2.7479 | 3.3803 | 1.6796 | 1.6796 | 3.3803 | S5 | 1.6796 | 1.6796 | 3.3803 | 3.3803 | 3.1315 | 2.9137 | 2.9137 | S6 | 3.3803 | 3.3803 | 1.6796 | 1.6796 | 3.1315 | 2.9137 | 2.9137 | S7 | 1.6796 | 3.3803 | 3.3803 | 1.6796 | 2.9137 | 2.9137 | 3.1315 | S8 | 3.3803 | 1.6796 | 1.6796 | 3.3803 | 2.9137 | 2.9137 | 3.1315 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 109.771 | N1 | S7 | N4 | 109.771 | |
N2 | S8 | N3 | 109.771 | N3 | S6 | N4 | 109.771 | |
S5 | N1 | S7 | 120.308 | S5 | N2 | S8 | 120.308 | |
S6 | N3 | S8 | 120.308 | S6 | N4 | S7 | 120.308 |