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 | -276.701833 |
Energy at 298.15K | -276.705567 |
HF Energy | -276.337111 |
Nuclear repulsion energy | 72.846380 |
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 | 2866 | 2744 | 322.20 | |||
2 | A1 | 1528 | 1463 | 123.01 | |||
3 | A1 | 1220 | 1168 | 292.99 | |||
4 | A1 | 483 | 462 | 32.94 | |||
5 | E | 2881 | 2758 | 186.50 | |||
5 | E | 2881 | 2758 | 186.50 | |||
6 | E | 1525 | 1460 | 2.06 | |||
6 | E | 1525 | 1460 | 2.06 | |||
7 | E | 1201 | 1150 | 1.15 | |||
7 | E | 1201 | 1150 | 1.15 | |||
8 | E | 112 | 107 | 35.56 | |||
8 | E | 112 | 107 | 35.56 |
A | B | C |
---|---|---|
5.32773 | 0.15022 | 0.15022 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.675 |
O2 | 0.000 | 0.000 | -0.280 |
C3 | 0.000 | 0.000 | -1.653 |
H4 | 0.000 | 1.023 | -2.090 |
H5 | 0.886 | -0.511 | -2.090 |
H6 | -0.886 | -0.511 | -2.090 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9553 | 3.3285 | 3.9022 | 3.9022 | 3.9022 | O2 | 1.9553 | 1.3732 | 2.0795 | 2.0795 | 2.0795 | C3 | 3.3285 | 1.3732 | 1.1125 | 1.1125 | 1.1125 | H4 | 3.9022 | 2.0795 | 1.1125 | 1.7719 | 1.7719 | H5 | 3.9022 | 2.0795 | 1.1125 | 1.7719 | 1.7719 | H6 | 3.9022 | 2.0795 | 1.1125 | 1.7719 | 1.7719 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.143 | |
O2 | C3 | H5 | 113.142 | O2 | C3 | H6 | 113.142 | |
H4 | C3 | H5 | 105.563 | H4 | C3 | H6 | 105.563 | |
H5 | C3 | H6 | 105.563 |