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 | -409.332438 |
Energy at 298.15K | |
HF Energy | -408.090135 |
Nuclear repulsion energy | 234.940454 |
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 | 1373 | 1343 | ||||
2 | Ag | 771 | 754 | ||||
3 | Ag | 183 | 179 | ||||
4 | Au | 147 | 144 | ||||
5 | B1u | 1234 | 1207 | ||||
6 | B1u | 736 | 719 | ||||
7 | B2g | 630 | 616 | ||||
8 | B2u | 1754 | 1715 | ||||
9 | B2u | 92 | 90 | ||||
10 | B3g | 1712 | 1674 | ||||
11 | B3g | 428 | 418 | ||||
12 | B3u | 369 | 360 |
A | B | C |
---|---|---|
0.21288 | 0.12067 | 0.07701 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.891 |
N2 | 0.000 | 0.000 | -0.891 |
O3 | 0.000 | 1.113 | 1.355 |
O4 | 0.000 | -1.113 | 1.355 |
O5 | 0.000 | 1.113 | -1.355 |
O6 | 0.000 | -1.113 | -1.355 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.7819 | 1.2054 | 1.2054 | 2.5064 | 2.5064 | N2 | 1.7819 | 2.5064 | 2.5064 | 1.2054 | 1.2054 | O3 | 1.2054 | 2.5064 | 2.2251 | 2.7101 | 3.5065 | O4 | 1.2054 | 2.5064 | 2.2251 | 3.5065 | 2.7101 | O5 | 2.5064 | 1.2054 | 2.7101 | 3.5065 | 2.2251 | O6 | 2.5064 | 1.2054 | 3.5065 | 2.7101 | 2.2251 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.643 | N1 | N2 | O6 | 112.643 | |
N2 | N1 | O3 | 112.643 | N2 | N1 | O4 | 112.643 | |
O3 | N1 | O4 | 134.714 | O5 | N2 | O6 | 134.714 |