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 | 1Ag |
hartrees | |
---|---|
Energy at 0K | -409.613026 |
Energy at 298.15K | -409.616272 |
HF Energy | -408.198832 |
Nuclear repulsion energy | 234.775421 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1405 | 1337 | 0.00 | |||
2 | Ag | 819 | 779 | 0.00 | |||
3 | Ag | 259 | 246 | 0.00 | |||
4 | Au | 98 | 93 | 0.00 | |||
5 | B1u | 1276 | 1214 | 408.33 | |||
6 | B1u | 744 | 707 | 250.04 | |||
7 | B2g | 654 | 622 | 0.00 | |||
8 | B2u | 1945 | 1850 | 332.33 | |||
9 | B2u | 200 | 191 | 0.04 | |||
10 | B3g | 1910 | 1818 | 0.00 | |||
11 | B3g | 480 | 456 | 0.00 | |||
12 | B3u | 408 | 388 | 8.73 |
A | B | C |
---|---|---|
0.21509 | 0.11825 | 0.07630 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.911 |
N2 | 0.000 | 0.000 | -0.911 |
O3 | 0.000 | 1.108 | 1.372 |
O4 | 0.000 | -1.108 | 1.372 |
O5 | 0.000 | 1.108 | -1.372 |
O6 | 0.000 | -1.108 | -1.372 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.8224 | 1.2000 | 1.2000 | 2.5377 | 2.5377 | N2 | 1.8224 | 2.5377 | 2.5377 | 1.2000 | 1.2000 | O3 | 1.2000 | 2.5377 | 2.2162 | 2.7435 | 3.5268 | O4 | 1.2000 | 2.5377 | 2.2162 | 3.5268 | 2.7435 | O5 | 2.5377 | 1.2000 | 2.7435 | 3.5268 | 2.2162 | O6 | 2.5377 | 1.2000 | 3.5268 | 2.7435 | 2.2162 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.569 | N1 | N2 | O6 | 112.569 | |
N2 | N1 | O3 | 112.569 | N2 | N1 | O4 | 112.569 | |
O3 | N1 | O4 | 134.861 | O5 | N2 | O6 | 134.861 |