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 | -409.324158 |
Energy at 298.15K | |
HF Energy | -408.175101 |
Nuclear repulsion energy | 241.072144 |
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 | 1461 | 1385 | 0.00 | |||
2 | Ag | 875 | 830 | 0.00 | |||
3 | Ag | 355 | 337 | 0.00 | |||
4 | Au | 60 | 57 | 0.00 | |||
5 | B1u | 1362 | 1291 | 432.93 | |||
6 | B1u | 805 | 764 | 229.44 | |||
7 | B2g | 686 | 650 | 0.00 | |||
8 | B2u | 1924 | 1824 | 770.18 | |||
9 | B2u | 289 | 274 | 0.08 | |||
10 | B3g | 1888 | 1790 | 0.00 | |||
11 | B3g | 554 | 526 | 0.00 | |||
12 | B3u | 473 | 448 | 17.80 |
A | B | C |
---|---|---|
0.22185 | 0.12922 | 0.08166 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.851 |
N2 | 0.000 | 0.000 | -0.851 |
O3 | 0.000 | 1.090 | 1.312 |
O4 | 0.000 | -1.090 | 1.312 |
O5 | 0.000 | 1.090 | -1.312 |
O6 | 0.000 | -1.090 | -1.312 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.7019 | 1.1834 | 1.1834 | 2.4223 | 2.4223 | N2 | 1.7019 | 2.4223 | 2.4223 | 1.1834 | 1.1834 | O3 | 1.1834 | 2.4223 | 2.1796 | 2.6246 | 3.4116 | O4 | 1.1834 | 2.4223 | 2.1796 | 3.4116 | 2.6246 | O5 | 2.4223 | 1.1834 | 2.6246 | 3.4116 | 2.1796 | O6 | 2.4223 | 1.1834 | 3.4116 | 2.6246 | 2.1796 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.944 | N1 | N2 | O6 | 112.944 | |
N2 | N1 | O3 | 112.944 | N2 | N1 | O4 | 112.944 | |
O3 | N1 | O4 | 134.112 | O5 | N2 | O6 | 134.112 |