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 | -409.311508 |
Energy at 298.15K | |
HF Energy | -408.137277 |
Nuclear repulsion energy | 240.740292 |
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 | 1439 | 1378 | 0.00 | |||
2 | Ag | 866 | 829 | 0.00 | |||
3 | Ag | 362 | 346 | 0.00 | |||
4 | Au | 87 | 83 | 0.00 | |||
5 | B1u | 1344 | 1287 | 390.25 | |||
6 | B1u | 795 | 761 | 204.58 | |||
7 | B2g | 731 | 700 | 0.00 | |||
8 | B2u | 1841 | 1763 | 645.06 | |||
9 | B2u | 288 | 276 | 0.15 | |||
10 | B3g | 1816 | 1739 | 0.00 | |||
11 | B3g | 550 | 526 | 0.00 | |||
12 | B3u | 487 | 466 | 19.27 |
A | B | C |
---|---|---|
0.21920 | 0.13048 | 0.08179 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.844 |
N2 | 0.000 | 0.000 | -0.844 |
O3 | 0.000 | 1.096 | 1.307 |
O4 | 0.000 | -1.096 | 1.307 |
O5 | 0.000 | 1.096 | -1.307 |
O6 | 0.000 | -1.096 | -1.307 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.6886 | 1.1899 | 1.1899 | 2.4142 | 2.4142 | N2 | 1.6886 | 2.4142 | 2.4142 | 1.1899 | 1.1899 | O3 | 1.1899 | 2.4142 | 2.1927 | 2.6133 | 3.4114 | O4 | 1.1899 | 2.4142 | 2.1927 | 3.4114 | 2.6133 | O5 | 2.4142 | 1.1899 | 2.6133 | 3.4114 | 2.1927 | O6 | 2.4142 | 1.1899 | 3.4114 | 2.6133 | 2.1927 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.867 | N1 | N2 | O6 | 112.867 | |
N2 | N1 | O3 | 112.867 | N2 | N1 | O4 | 112.867 | |
O3 | N1 | O4 | 134.266 | O5 | N2 | O6 | 134.266 |