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 | -276.676798 |
Energy at 298.15K | -276.680617 |
HF Energy | -276.329121 |
Nuclear repulsion energy | 72.628812 |
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 | 2911 | 2773 | 310.52 | |||
2 | A1 | 1499 | 1428 | 114.01 | |||
3 | A1 | 1224 | 1166 | 299.10 | |||
4 | A1 | 488 | 464 | 34.11 | |||
5 | E | 2949 | 2809 | 171.00 | |||
5 | E | 2949 | 2809 | 171.00 | |||
6 | E | 1494 | 1423 | 3.12 | |||
6 | E | 1494 | 1423 | 3.12 | |||
7 | E | 1196 | 1139 | 0.37 | |||
7 | E | 1196 | 1139 | 0.37 | |||
8 | E | 136 | 129 | 36.59 | |||
8 | E | 136 | 129 | 36.59 |
A | B | C |
---|---|---|
5.30196 | 0.14941 | 0.14941 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.680 |
O2 | 0.000 | 0.000 | -0.280 |
C3 | 0.000 | 0.000 | -1.656 |
H4 | 0.000 | 1.025 | -2.103 |
H5 | 0.888 | -0.513 | -2.103 |
H6 | -0.888 | -0.513 | -2.103 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9597 | 3.3355 | 3.9196 | 3.9196 | 3.9196 | O2 | 1.9597 | 1.3758 | 2.0919 | 2.0919 | 2.0919 | C3 | 3.3355 | 1.3758 | 1.1189 | 1.1189 | 1.1189 | H4 | 3.9196 | 2.0919 | 1.1189 | 1.7762 | 1.7762 | H5 | 3.9196 | 2.0919 | 1.1189 | 1.7762 | 1.7762 | H6 | 3.9196 | 2.0919 | 1.1189 | 1.7762 | 1.7762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.577 | |
O2 | C3 | H5 | 113.577 | O2 | C3 | H6 | 113.577 | |
H4 | C3 | H5 | 105.072 | H4 | C3 | H6 | 105.072 | |
H5 | C3 | H6 | 105.072 |