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 | -276.696351 |
Energy at 298.15K | -276.700107 |
HF Energy | -276.337263 |
Nuclear repulsion energy | 72.972799 |
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 | 2879 | 2749 | 268.52 | |||
2 | A1 | 1536 | 1467 | 89.81 | |||
3 | A1 | 1234 | 1179 | 275.66 | |||
4 | A1 | 488 | 466 | 41.55 | |||
5 | E | 2898 | 2768 | 193.07 | |||
5 | E | 2898 | 2768 | 193.08 | |||
6 | E | 1529 | 1461 | 1.33 | |||
6 | E | 1529 | 1461 | 1.34 | |||
7 | E | 1208 | 1154 | 0.04 | |||
7 | E | 1208 | 1154 | 0.04 | |||
8 | E | 117 | 111 | 40.65 | |||
8 | E | 116 | 111 | 40.65 |
A | B | C |
---|---|---|
5.33873 | 0.15078 | 0.15078 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.672 |
O2 | 0.000 | 0.000 | -0.279 |
C3 | 0.000 | 0.000 | -1.649 |
H4 | 0.000 | 1.022 | -2.088 |
H5 | 0.885 | -0.511 | -2.088 |
H6 | -0.885 | -0.511 | -2.088 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9518 | 3.3218 | 3.8965 | 3.8965 | 3.8965 | O2 | 1.9518 | 1.3700 | 2.0771 | 2.0771 | 2.0771 | C3 | 3.3218 | 1.3700 | 1.1120 | 1.1120 | 1.1120 | H4 | 3.8965 | 2.0771 | 1.1120 | 1.7701 | 1.7701 | H5 | 3.8965 | 2.0771 | 1.1120 | 1.7701 | 1.7701 | H6 | 3.8965 | 2.0771 | 1.1120 | 1.7701 | 1.7701 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.215 | |
O2 | C3 | H5 | 113.215 | O2 | C3 | H6 | 113.215 | |
H4 | C3 | H5 | 105.482 | H4 | C3 | H6 | 105.482 | |
H5 | C3 | H6 | 105.482 |