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 | -276.726909 |
Energy at 298.15K | -276.730630 |
HF Energy | -276.358892 |
Nuclear repulsion energy | 72.481010 |
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 | 2923 | 2771 | 288.81 | |||
2 | A1 | 1523 | 1444 | 84.01 | |||
3 | A1 | 1201 | 1139 | 290.10 | |||
4 | A1 | 454 | 431 | 40.25 | |||
5 | E | 2953 | 2799 | 177.58 | |||
5 | E | 2953 | 2799 | 177.58 | |||
6 | E | 1508 | 1430 | 2.90 | |||
6 | E | 1508 | 1430 | 2.90 | |||
7 | E | 1207 | 1144 | 0.14 | |||
7 | E | 1207 | 1144 | 0.14 | |||
8 | E | 114 | 108 | 48.32 | |||
8 | E | 114 | 108 | 48.32 |
A | B | C |
---|---|---|
5.39501 | 0.14778 | 0.14778 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.691 |
O2 | 0.000 | 0.000 | -0.290 |
C3 | 0.000 | 0.000 | -1.664 |
H4 | 0.000 | 1.017 | -2.099 |
H5 | 0.880 | -0.508 | -2.099 |
H6 | -0.880 | -0.508 | -2.099 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9816 | 3.3558 | 3.9241 | 3.9241 | 3.9241 | O2 | 1.9816 | 1.3742 | 2.0747 | 2.0747 | 2.0747 | C3 | 3.3558 | 1.3742 | 1.1055 | 1.1055 | 1.1055 | H4 | 3.9241 | 2.0747 | 1.1055 | 1.7608 | 1.7608 | H5 | 3.9241 | 2.0747 | 1.1055 | 1.7608 | 1.7608 | H6 | 3.9241 | 2.0747 | 1.1055 | 1.7608 | 1.7608 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.135 | |
O2 | C3 | H5 | 113.135 | O2 | C3 | H6 | 113.135 | |
H4 | C3 | H5 | 105.572 | H4 | C3 | H6 | 105.572 | |
H5 | C3 | H6 | 105.572 |