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 | -276.615922 |
Energy at 298.15K | -276.619652 |
HF Energy | -276.302782 |
Nuclear repulsion energy | 73.118812 |
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 | 2960 | 2740 | 259.36 | |||
2 | A1 | 1579 | 1462 | 115.15 | |||
3 | A1 | 1260 | 1167 | 273.28 | |||
4 | A1 | 495 | 458 | 43.12 | |||
5 | E | 2974 | 2753 | 179.26 | |||
5 | E | 2974 | 2753 | 179.25 | |||
6 | E | 1578 | 1461 | 3.65 | |||
6 | E | 1578 | 1461 | 3.65 | |||
7 | E | 1238 | 1146 | 0.14 | |||
7 | E | 1238 | 1146 | 0.14 | |||
8 | E | 107 | 99 | 39.20 | |||
8 | E | 107 | 99 | 39.19 |
A | B | C |
---|---|---|
5.37921 | 0.15142 | 0.15142 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.668 |
O2 | 0.000 | 0.000 | -0.277 |
C3 | 0.000 | 0.000 | -1.647 |
H4 | 0.000 | 1.018 | -2.084 |
H5 | 0.882 | -0.509 | -2.084 |
H6 | -0.882 | -0.509 | -2.084 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9449 | 3.3157 | 3.8880 | 3.8880 | 3.8880 | O2 | 1.9449 | 1.3708 | 2.0745 | 2.0745 | 2.0745 | C3 | 3.3157 | 1.3708 | 1.1078 | 1.1078 | 1.1078 | H4 | 3.8880 | 2.0745 | 1.1078 | 1.7634 | 1.7634 | H5 | 3.8880 | 2.0745 | 1.1078 | 1.7634 | 1.7634 | H6 | 3.8880 | 2.0745 | 1.1078 | 1.7634 | 1.7634 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.214 | |
O2 | C3 | H5 | 113.214 | O2 | C3 | H6 | 113.214 | |
H4 | C3 | H5 | 105.482 | H4 | C3 | H6 | 105.482 | |
H5 | C3 | H6 | 105.483 |