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 | -1808.776307 |
Energy at 298.15K | -1808.781026 |
HF Energy | -1807.517831 |
Nuclear repulsion energy | 790.400764 |
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 | 741 | 690 | 0.00 | |||
2 | A1 | 597 | 555 | 0.00 | |||
3 | A1 | 218 | 203 | 0.00 | |||
4 | A2 | 786 | 731 | 0.00 | |||
5 | A2 | 262 | 244 | 0.00 | |||
6 | B1 | 755 | 703 | 0.00 | |||
7 | B1 | 343 | 319 | 0.00 | |||
8 | B2 | 1030 | 959 | 100.57 | |||
9 | B2 | 585 | 544 | 96.65 | |||
10 | B2 | 160 | 149 | 0.39 | |||
11 | E | 784 | 730 | 14.41 | |||
11 | E | 784 | 730 | 14.42 | |||
12 | E | 730 | 680 | 135.72 | |||
12 | E | 730 | 680 | 135.72 | |||
13 | E | 525 | 489 | 10.64 | |||
13 | E | 525 | 489 | 10.63 | |||
14 | E | 292 | 271 | 26.82 | |||
14 | E | 291 | 271 | 26.86 |
A | B | C |
---|---|---|
0.04978 | 0.04978 | 0.03888 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.303 | 1.303 | 0.000 |
N2 | -1.303 | 1.303 | 0.000 |
N3 | -1.303 | -1.303 | 0.000 |
N4 | 1.303 | -1.303 | 0.000 |
S5 | 0.000 | 1.379 | 0.976 |
S6 | 0.000 | -1.379 | 0.976 |
S7 | 1.379 | 0.000 | -0.976 |
S8 | -1.379 | 0.000 | -0.976 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.6066 | 3.6863 | 2.6066 | 1.6301 | 3.1381 | 1.6301 | 3.1381 | N2 | 2.6066 | 2.6066 | 3.6863 | 1.6301 | 3.1381 | 3.1381 | 1.6301 | N3 | 3.6863 | 2.6066 | 2.6066 | 3.1381 | 1.6301 | 3.1381 | 1.6301 | N4 | 2.6066 | 3.6863 | 2.6066 | 3.1381 | 1.6301 | 1.6301 | 3.1381 | S5 | 1.6301 | 1.6301 | 3.1381 | 3.1381 | 2.7585 | 2.7597 | 2.7597 | S6 | 3.1381 | 3.1381 | 1.6301 | 1.6301 | 2.7585 | 2.7597 | 2.7597 | S7 | 1.6301 | 3.1381 | 3.1381 | 1.6301 | 2.7597 | 2.7597 | 2.7585 | S8 | 3.1381 | 1.6301 | 1.6301 | 3.1381 | 2.7597 | 2.7597 | 2.7585 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 106.172 | N1 | S7 | N4 | 106.172 | |
N2 | S8 | N3 | 106.172 | N3 | S6 | N4 | 106.172 | |
S5 | N1 | S7 | 115.663 | S5 | N2 | S8 | 115.663 | |
S6 | N3 | S8 | 115.663 | S6 | N4 | S7 | 115.663 |