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 | -274.937502 |
Energy at 298.15K | -274.941431 |
HF Energy | -274.701629 |
Nuclear repulsion energy | 73.136772 |
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 | 2891 | 2765 | 206.35 | |||
2 | A1 | 1565 | 1496 | 129.38 | |||
3 | A1 | 1142 | 1092 | 223.68 | |||
4 | A1 | 555 | 531 | 20.69 | |||
5 | E | 2892 | 2766 | 140.81 | |||
5 | E | 2892 | 2766 | 140.81 | |||
6 | E | 1590 | 1521 | 3.17 | |||
6 | E | 1590 | 1521 | 3.17 | |||
7 | E | 1200 | 1147 | 1.69 | |||
7 | E | 1200 | 1147 | 1.69 | |||
8 | E | 157 | 150 | 38.08 | |||
8 | E | 157 | 150 | 38.08 |
A | B | C |
---|---|---|
5.33451 | 0.15349 | 0.15349 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.646 |
O2 | 0.000 | 0.000 | -0.235 |
C3 | 0.000 | 0.000 | -1.657 |
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 | 1.8805 | 3.3034 | 3.8779 | 3.8779 | 3.8779 | O2 | 1.8805 | 1.4229 | 2.1226 | 2.1226 | 2.1226 | C3 | 3.3034 | 1.4229 | 1.1120 | 1.1120 | 1.1120 | H4 | 3.8779 | 2.1226 | 1.1120 | 1.7708 | 1.7708 | H5 | 3.8779 | 2.1226 | 1.1120 | 1.7708 | 1.7708 | H6 | 3.8779 | 2.1226 | 1.1120 | 1.7708 | 1.7708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.160 | |
O2 | C3 | H5 | 113.160 | O2 | C3 | H6 | 113.160 | |
H4 | C3 | H5 | 105.543 | H4 | C3 | H6 | 105.543 | |
H5 | C3 | H6 | 105.543 |