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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -276.910310 |
Energy at 298.15K | -276.914035 |
HF Energy | -276.341640 |
Nuclear repulsion energy | 72.853985 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2863 | 2752 | ||||
2 | A1 | 1509 | 1451 | ||||
3 | A1 | 1204 | 1158 | ||||
4 | A1 | 479 | 460 | ||||
5 | E | 2879 | 2768 | ||||
5 | E | 2878 | 2768 | ||||
6 | E | 1491 | 1434 | ||||
6 | E | 1491 | 1433 | ||||
7 | E | 1194 | 1148 | ||||
7 | E | 1194 | 1148 | ||||
8 | E | 111 | 107 | ||||
8 | E | 110 | 106 |
A | B | C |
---|---|---|
5.33715 | 0.15038 | 0.15038 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.674 |
O2 | 0.000 | 0.000 | -0.278 |
C3 | 0.000 | 0.000 | -1.652 |
H4 | 0.000 | 1.022 | -2.095 |
H5 | 0.885 | -0.511 | -2.095 |
H6 | -0.885 | -0.511 | -2.095 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9518 | 3.3259 | 3.9052 | 3.9052 | 3.9052 | O2 | 1.9518 | 1.3741 | 2.0849 | 2.0849 | 2.0849 | C3 | 3.3259 | 1.3741 | 1.1140 | 1.1140 | 1.1140 | H4 | 3.9052 | 2.0849 | 1.1140 | 1.7703 | 1.7703 | H5 | 3.9052 | 2.0849 | 1.1140 | 1.7703 | 1.7703 | H6 | 3.9052 | 2.0849 | 1.1140 | 1.7703 | 1.7703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.440 | |
O2 | C3 | H5 | 113.440 | O2 | C3 | H6 | 113.440 | |
H4 | C3 | H5 | 105.227 | H4 | C3 | H6 | 105.227 | |
H5 | C3 | H6 | 105.227 |