Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2D | 1Ag |
hartrees | |
---|---|
Energy at 0K | -409.291629 |
Energy at 298.15K | |
HF Energy | -408.202021 |
Nuclear repulsion energy | 247.478451 |
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 | 1557 | 1435 | 0.00 | |||
2 | Ag | 928 | 855 | 0.00 | |||
3 | Ag | 423 | 390 | 0.00 | |||
4 | Au | 73 | 67 | 0.00 | |||
5 | B1u | 1464 | 1350 | 413.58 | |||
6 | B1u | 849 | 782 | 219.27 | |||
7 | B2g | 878 | 810 | 0.00 | |||
8 | B2u | 2001 | 1844 | 994.16 | |||
9 | B2u | 332 | 306 | 0.00 | |||
10 | B3g | 1949 | 1797 | 0.00 | |||
11 | B3g | 600 | 553 | 0.00 | |||
12 | B3u | 567 | 523 | 29.37 |
A | B | C |
---|---|---|
0.22931 | 0.13995 | 0.08691 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.809 |
N2 | 0.000 | 0.000 | -0.809 |
O3 | 0.000 | 1.072 | 1.263 |
O4 | 0.000 | -1.072 | 1.263 |
O5 | 0.000 | 1.072 | -1.263 |
O6 | 0.000 | -1.072 | -1.263 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.6175 | 1.1644 | 1.1644 | 2.3331 | 2.3331 | N2 | 1.6175 | 2.3331 | 2.3331 | 1.1644 | 1.1644 | O3 | 1.1644 | 2.3331 | 2.1439 | 2.5269 | 3.3138 | O4 | 1.1644 | 2.3331 | 2.1439 | 3.3138 | 2.5269 | O5 | 2.3331 | 1.1644 | 2.5269 | 3.3138 | 2.1439 | O6 | 2.3331 | 1.1644 | 3.3138 | 2.5269 | 2.1439 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.986 | N1 | N2 | O6 | 112.986 | |
N2 | N1 | O3 | 112.986 | N2 | N1 | O4 | 112.986 | |
O3 | N1 | O4 | 134.027 | O5 | N2 | O6 | 134.027 |