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 | -276.640127 |
Energy at 298.15K | -276.643849 |
HF Energy | -276.302443 |
Nuclear repulsion energy | 72.942453 |
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 | 2915 | 2759 | 246.42 | |||
2 | A1 | 1554 | 1471 | 112.29 | |||
3 | A1 | 1243 | 1176 | 270.59 | |||
4 | A1 | 494 | 468 | 42.42 | |||
5 | E | 2938 | 2780 | 161.03 | |||
5 | E | 2938 | 2780 | 161.03 | |||
6 | E | 1553 | 1470 | 3.13 | |||
6 | E | 1553 | 1470 | 3.13 | |||
7 | E | 1217 | 1152 | 0.35 | |||
7 | E | 1217 | 1152 | 0.35 | |||
8 | E | 107 | 101 | 38.50 | |||
8 | E | 107 | 101 | 38.50 |
A | B | C |
---|---|---|
5.33720 | 0.15084 | 0.15084 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.671 |
O2 | 0.000 | 0.000 | -0.276 |
C3 | 0.000 | 0.000 | -1.652 |
H4 | 0.000 | 1.022 | -2.089 |
H5 | 0.885 | -0.511 | -2.089 |
H6 | -0.885 | -0.511 | -2.089 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9465 | 3.3225 | 3.8965 | 3.8965 | 3.8965 | O2 | 1.9465 | 1.3759 | 2.0817 | 2.0817 | 2.0817 | C3 | 3.3225 | 1.3759 | 1.1118 | 1.1118 | 1.1118 | H4 | 3.8965 | 2.0817 | 1.1118 | 1.7703 | 1.7703 | H5 | 3.8965 | 2.0817 | 1.1118 | 1.7703 | 1.7703 | H6 | 3.8965 | 2.0817 | 1.1118 | 1.7703 | 1.7703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.176 | |
O2 | C3 | H5 | 113.176 | O2 | C3 | H6 | 113.176 | |
H4 | C3 | H5 | 105.525 | H4 | C3 | H6 | 105.525 | |
H5 | C3 | H6 | 105.525 |