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 | -409.185390 |
Energy at 298.15K | |
HF Energy | -408.013843 |
Nuclear repulsion energy | 235.634148 |
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 | 1396 | 1355 | ||||
2 | Ag | 801 | 777 | ||||
3 | Ag | 281 | 273 | ||||
4 | Au | 94 | 91 | ||||
5 | B1u | 1295 | 1257 | ||||
6 | B1u | 744 | 722 | ||||
7 | B2g | 663 | 644 | ||||
8 | B2u | 1819 | 1766 | ||||
9 | B2u | 238 | 231 | ||||
10 | B3g | 1790 | 1737 | ||||
11 | B3g | 499 | 485 | ||||
12 | B3u | 433 | 420 |
A | B | C |
---|---|---|
0.21167 | 0.12334 | 0.07793 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.879 |
N2 | 0.000 | 0.000 | -0.879 |
O3 | 0.000 | 1.116 | 1.341 |
O4 | 0.000 | -1.116 | 1.341 |
O5 | 0.000 | 1.116 | -1.341 |
O6 | 0.000 | -1.116 | -1.341 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.7573 | 1.2077 | 1.2077 | 2.4843 | 2.4843 | N2 | 1.7573 | 2.4843 | 2.4843 | 1.2077 | 1.2077 | O3 | 1.2077 | 2.4843 | 2.2314 | 2.6820 | 3.4889 | O4 | 1.2077 | 2.4843 | 2.2314 | 3.4889 | 2.6820 | O5 | 2.4843 | 1.2077 | 2.6820 | 3.4889 | 2.2314 | O6 | 2.4843 | 1.2077 | 3.4889 | 2.6820 | 2.2314 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.510 | N1 | N2 | O6 | 112.510 | |
N2 | N1 | O3 | 112.510 | N2 | N1 | O4 | 112.510 | |
O3 | N1 | O4 | 134.981 | O5 | N2 | O6 | 134.981 |