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 | -1809.007424 |
Energy at 298.15K | -1809.012053 |
HF Energy | -1807.592424 |
Nuclear repulsion energy | 748.343815 |
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 | 635 | 604 | 0.00 | |||
2 | A1 | 544 | 517 | 0.00 | |||
3 | A1 | 137 | 131 | 0.00 | |||
4 | A2 | 681 | 647 | 0.00 | |||
5 | A2 | 128 | 122 | 0.00 | |||
6 | B1 | 652 | 620 | 0.00 | |||
7 | B1 | 283 | 269 | 0.00 | |||
8 | B2 | 960 | 913 | 36.69 | |||
9 | B2 | 513 | 488 | 80.32 | |||
10 | B2 | 140 | 133 | 0.70 | |||
11 | E | 2126 | 2020 | 18511.16 | |||
11 | E | 2126 | 2020 | 18511.16 | |||
12 | E | 778 | 739 | 173.85 | |||
12 | E | 778 | 739 | 173.85 | |||
13 | E | 538 | 511 | 183.31 | |||
13 | E | 538 | 511 | 183.31 | |||
14 | E | 433 | 412 | 0.44 | |||
14 | E | 433 | 412 | 0.44 |
A | B | C |
---|---|---|
0.04502 | 0.04502 | 0.03111 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.361 | 1.361 | 0.000 |
N2 | -1.361 | 1.361 | 0.000 |
N3 | -1.361 | -1.361 | 0.000 |
N4 | 1.361 | -1.361 | 0.000 |
S5 | 0.000 | 1.617 | 0.900 |
S6 | 0.000 | -1.617 | 0.900 |
S7 | 1.617 | 0.000 | -0.900 |
S8 | -1.617 | 0.000 | -0.900 |
N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
N1 | 2.7212 | 3.8484 | 2.7212 | 1.6512 | 3.3954 | 1.6512 | 3.3954 | N2 | 2.7212 | 2.7212 | 3.8484 | 1.6512 | 3.3954 | 3.3954 | 1.6512 | N3 | 3.8484 | 2.7212 | 2.7212 | 3.3954 | 1.6512 | 3.3954 | 1.6512 | N4 | 2.7212 | 3.8484 | 2.7212 | 3.3954 | 1.6512 | 1.6512 | 3.3954 | S5 | 1.6512 | 1.6512 | 3.3954 | 3.3954 | 3.2348 | 2.9101 | 2.9101 | S6 | 3.3954 | 3.3954 | 1.6512 | 1.6512 | 3.2348 | 2.9101 | 2.9101 | S7 | 1.6512 | 3.3954 | 3.3954 | 1.6512 | 2.9101 | 2.9101 | 3.2348 | S8 | 3.3954 | 1.6512 | 1.6512 | 3.3954 | 2.9101 | 2.9101 | 3.2348 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | S5 | N2 | 110.978 | N1 | S7 | N4 | 110.978 | |
N2 | S8 | N3 | 110.978 | N3 | S6 | N4 | 110.978 | |
S5 | N1 | S7 | 123.580 | S5 | N2 | S8 | 123.580 | |
S6 | N3 | S8 | 123.580 | S6 | N4 | S7 | 123.580 |