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 | -1808.755219 |
Energy at 298.15K | -1808.759876 |
HF Energy | -1807.502182 |
Nuclear repulsion energy | 785.417553 |
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 | 736 | 690 | 0.00 | |||
2 | A1 | 593 | 556 | 0.00 | |||
3 | A1 | 200 | 188 | 0.00 | |||
4 | A2 | 776 | 727 | 0.00 | |||
5 | A2 | 248 | 233 | 0.00 | |||
6 | B1 | 753 | 706 | 0.00 | |||
7 | B1 | 343 | 321 | 0.00 | |||
8 | B2 | 1032 | 968 | 90.98 | |||
9 | B2 | 576 | 540 | 102.74 | |||
10 | B2 | 164 | 154 | 0.10 | |||
11 | E | 820 | 769 | 12.90 | |||
11 | E | 820 | 769 | 12.91 | |||
12 | E | 732 | 686 | 103.44 | |||
12 | E | 732 | 686 | 103.44 | |||
13 | E | 518 | 485 | 18.30 | |||
13 | E | 518 | 485 | 18.30 | |||
14 | E | 287 | 269 | 19.11 | |||
14 | E | 287 | 269 | 19.15 |
A | B | C |
---|---|---|
0.04923 | 0.04923 | 0.03790 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.311 | 1.311 | 0.000 |
N2 | -1.311 | 1.311 | 0.000 |
N3 | -1.311 | -1.311 | 0.000 |
N4 | 1.311 | -1.311 | 0.000 |
S5 | 0.000 | 1.405 | 0.969 |
S6 | 0.000 | -1.405 | 0.969 |
S7 | 1.405 | 0.000 | -0.969 |
S8 | -1.405 | 0.000 | -0.969 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.6212 | 3.7070 | 2.6212 | 1.6325 | 3.1670 | 1.6325 | 3.1670 | N2 | 2.6212 | 2.6212 | 3.7070 | 1.6325 | 3.1670 | 3.1670 | 1.6325 | N3 | 3.7070 | 2.6212 | 2.6212 | 3.1670 | 1.6325 | 3.1670 | 1.6325 | N4 | 2.6212 | 3.7070 | 2.6212 | 3.1670 | 1.6325 | 1.6325 | 3.1670 | S5 | 1.6325 | 1.6325 | 3.1670 | 3.1670 | 2.8096 | 2.7750 | 2.7750 | S6 | 3.1670 | 3.1670 | 1.6325 | 1.6325 | 2.8096 | 2.7750 | 2.7750 | S7 | 1.6325 | 3.1670 | 3.1670 | 1.6325 | 2.7750 | 2.7750 | 2.8096 | S8 | 3.1670 | 1.6325 | 1.6325 | 3.1670 | 2.7750 | 2.7750 | 2.8096 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 106.802 | N1 | S7 | N4 | 106.802 | |
N2 | S8 | N3 | 106.802 | N3 | S6 | N4 | 106.802 | |
S5 | N1 | S7 | 116.407 | S5 | N2 | S8 | 116.407 | |
S6 | N3 | S8 | 116.407 | S6 | N4 | S7 | 116.407 |