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 | -409.561912 |
Energy at 298.15K | |
HF Energy | -408.217958 |
Nuclear repulsion energy | 242.058842 |
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 | 1447 | 1447 | 0.00 | |||
2 | Ag | 867 | 867 | 0.00 | |||
3 | Ag | 360 | 360 | 0.00 | |||
4 | Au | 80 | 80 | 0.00 | |||
5 | B1u | 1349 | 1349 | 401.98 | |||
6 | B1u | 796 | 796 | 215.55 | |||
7 | B2g | 772 | 772 | 0.00 | |||
8 | B2u | 1867 | 1867 | 762.38 | |||
9 | B2u | 289 | 289 | 0.01 | |||
10 | B3g | 1831 | 1831 | 0.00 | |||
11 | B3g | 558 | 558 | 0.00 | |||
12 | B3u | 502 | 502 | 19.96 |
A | B | C |
---|---|---|
0.22162 | 0.13185 | 0.08267 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.841 |
N2 | 0.000 | 0.000 | -0.841 |
O3 | 0.000 | 1.090 | 1.300 |
O4 | 0.000 | -1.090 | 1.300 |
O5 | 0.000 | 1.090 | -1.300 |
O6 | 0.000 | -1.090 | -1.300 |
N1 | N2 | O3 | O4 | O5 | O6 | |
---|---|---|---|---|---|---|
N1 | 1.6820 | 1.1829 | 1.1829 | 2.4022 | 2.4022 | N2 | 1.6820 | 2.4022 | 2.4022 | 1.1829 | 1.1829 | O3 | 1.1829 | 2.4022 | 2.1807 | 2.5990 | 3.3927 | O4 | 1.1829 | 2.4022 | 2.1807 | 3.3927 | 2.5990 | O5 | 2.4022 | 1.1829 | 2.5990 | 3.3927 | 2.1807 | O6 | 2.4022 | 1.1829 | 3.3927 | 2.5990 | 2.1807 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O5 | 112.807 | N1 | N2 | O6 | 112.807 | |
N2 | N1 | O3 | 112.807 | N2 | N1 | O4 | 112.807 | |
O3 | N1 | O4 | 134.385 | O5 | N2 | O6 | 134.385 |