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 | -1809.532859 |
Energy at 298.15K | -1809.538102 |
HF Energy | -1807.790104 |
Nuclear repulsion energy | 812.413179 |
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 | 789 | 736 | 0.00 | |||
2 | A1 | 605 | 564 | 0.00 | |||
3 | A1 | 249 | 232 | 0.00 | |||
4 | A2 | 808 | 754 | 0.00 | |||
5 | A2 | 297 | 277 | 0.00 | |||
6 | B1 | 804 | 750 | 0.00 | |||
7 | B1 | 375 | 350 | 0.00 | |||
8 | B2 | 1033 | 964 | 117.59 | |||
9 | B2 | 593 | 553 | 75.46 | |||
10 | B2 | 192 | 179 | 1.20 | |||
11 | E | 817 | 762 | 40.79 | |||
11 | E | 817 | 762 | 40.79 | |||
12 | E | 773 | 721 | 94.36 | |||
12 | E | 773 | 721 | 94.36 | |||
13 | E | 565 | 527 | 3.45 | |||
13 | E | 565 | 527 | 3.45 | |||
14 | E | 359 | 335 | 23.54 | |||
14 | E | 359 | 335 | 23.54 |
A | B | C |
---|---|---|
0.05248 | 0.05248 | 0.04267 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.282 | 1.282 | 0.000 |
N2 | -1.282 | 1.282 | 0.000 |
N3 | -1.282 | -1.282 | 0.000 |
N4 | 1.282 | -1.282 | 0.000 |
S5 | 0.000 | 1.284 | 0.983 |
S6 | 0.000 | -1.284 | 0.983 |
S7 | 1.284 | 0.000 | -0.983 |
S8 | -1.284 | 0.000 | -0.983 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.5646 | 3.6270 | 2.5646 | 1.6160 | 3.0327 | 1.6160 | 3.0327 | N2 | 2.5646 | 2.5646 | 3.6270 | 1.6160 | 3.0327 | 3.0327 | 1.6160 | N3 | 3.6270 | 2.5646 | 2.5646 | 3.0327 | 1.6160 | 3.0327 | 1.6160 | N4 | 2.5646 | 3.6270 | 2.5646 | 3.0327 | 1.6160 | 1.6160 | 3.0327 | S5 | 1.6160 | 1.6160 | 3.0327 | 3.0327 | 2.5679 | 2.6769 | 2.6769 | S6 | 3.0327 | 3.0327 | 1.6160 | 1.6160 | 2.5679 | 2.6769 | 2.6769 | S7 | 1.6160 | 3.0327 | 3.0327 | 1.6160 | 2.6769 | 2.6769 | 2.5679 | S8 | 3.0327 | 1.6160 | 1.6160 | 3.0327 | 2.6769 | 2.6769 | 2.5679 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 105.027 | N1 | S7 | N4 | 105.027 | |
N2 | S8 | N3 | 105.027 | N3 | S6 | N4 | 105.027 | |
S5 | N1 | S7 | 111.837 | S5 | N2 | S8 | 111.837 | |
S6 | N3 | S8 | 111.837 | S6 | N4 | S7 | 111.837 |