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 | D4D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -3181.746947 |
Energy at 298.15K | -3181.748147 |
HF Energy | -3180.365412 |
Nuclear repulsion energy | 1218.548715 |
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 | 499 | 475 | 0.00 | |||
2 | A1 | 220 | 210 | 0.00 | |||
3 | B1 | 451 | 429 | 0.00 | |||
4 | B2 | 248 | 236 | 3.54 | |||
5 | E1 | 494 | 470 | 1.32 | |||
5 | E1 | 494 | 470 | 1.32 | |||
6 | E1 | 195 | 185 | 3.50 | |||
6 | E1 | 195 | 185 | 3.50 | |||
7 | E2 | 496 | 472 | 0.00 | |||
7 | E2 | 496 | 472 | 0.00 | |||
8 | E2 | 151 | 144 | 0.00 | |||
8 | E2 | 151 | 144 | 0.00 | |||
9 | E2 | 68 | 65 | 0.00 | |||
9 | E2 | 68 | 65 | 0.00 | |||
10 | E3 | 466 | 443 | 0.00 | |||
10 | E3 | 466 | 443 | 0.00 | |||
11 | E3 | 253 | 240 | 0.00 | |||
11 | E3 | 253 | 240 | 0.00 |
A | B | C |
---|---|---|
0.02215 | 0.02215 | 0.01208 |
Point Group is D4d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 2.331 | 0.417 |
S2 | 2.331 | 0.000 | 0.417 |
S3 | 0.000 | -2.331 | 0.417 |
S4 | -2.331 | 0.000 | 0.417 |
S5 | -1.648 | 1.648 | -0.417 |
S6 | -1.648 | -1.648 | -0.417 |
S7 | 1.648 | -1.648 | -0.417 |
S8 | 1.648 | 1.648 | -0.417 |
S1 | S2 | S3 | S4 | S5 | S6 | S7 | S8 | |
---|---|---|---|---|---|---|---|---|
S1 | 3.2961 | 4.6613 | 3.2961 | 1.9690 | 4.3865 | 4.3865 | 1.9690 | S2 | 3.2961 | 3.2961 | 4.6613 | 4.3865 | 4.3865 | 1.9690 | 1.9690 | S3 | 4.6613 | 3.2961 | 3.2961 | 4.3865 | 1.9690 | 1.9690 | 4.3865 | S4 | 3.2961 | 4.6613 | 3.2961 | 1.9690 | 1.9690 | 4.3865 | 4.3865 | S5 | 1.9690 | 4.3865 | 4.3865 | 1.9690 | 3.2961 | 4.6613 | 3.2961 | S6 | 4.3865 | 4.3865 | 1.9690 | 1.9690 | 3.2961 | 3.2961 | 4.6613 | S7 | 4.3865 | 1.9690 | 1.9690 | 4.3865 | 4.6613 | 3.2961 | 3.2961 | S8 | 1.9690 | 1.9690 | 4.3865 | 4.3865 | 3.2961 | 4.6613 | 3.2961 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S5 | S4 | 113.645 | S1 | S8 | S2 | 113.645 | |
S2 | S7 | S3 | 113.645 | S3 | S6 | S4 | 113.645 | |
S5 | S1 | S8 | 113.645 | S5 | S4 | S6 | 113.645 | |
S6 | S3 | S7 | 113.645 | S7 | S2 | S8 | 113.645 |