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 | -274.933902 |
Energy at 298.15K | -274.937674 |
HF Energy | -274.684514 |
Nuclear repulsion energy | 72.599585 |
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 | 2851 | 2791 | ||||
2 | A1 | 1547 | 1514 | ||||
3 | A1 | 1119 | 1095 | ||||
4 | A1 | 508 | 498 | ||||
5 | E | 2859 | 2798 | ||||
5 | E | 2859 | 2798 | ||||
6 | E | 1579 | 1546 | ||||
6 | E | 1579 | 1546 | ||||
7 | E | 1191 | 1166 | ||||
7 | E | 1191 | 1166 | ||||
8 | E | 120 | 117 | ||||
8 | E | 120 | 117 |
A | B | C |
---|---|---|
5.32045 | 0.15069 | 0.15069 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.663 |
O2 | 0.000 | 0.000 | -0.245 |
C3 | 0.000 | 0.000 | -1.669 |
H4 | 0.000 | 1.024 | -2.109 |
H5 | 0.887 | -0.512 | -2.109 |
H6 | -0.887 | -0.512 | -2.109 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9081 | 3.3326 | 3.9086 | 3.9086 | 3.9086 | O2 | 1.9081 | 1.4246 | 2.1267 | 2.1267 | 2.1267 | C3 | 3.3326 | 1.4246 | 1.1141 | 1.1141 | 1.1141 | H4 | 3.9086 | 2.1267 | 1.1141 | 1.7731 | 1.7731 | H5 | 3.9086 | 2.1267 | 1.1141 | 1.7731 | 1.7731 | H6 | 3.9086 | 2.1267 | 1.1141 | 1.7731 | 1.7731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.237 | |
O2 | C3 | H5 | 113.237 | O2 | C3 | H6 | 113.237 | |
H4 | C3 | H5 | 105.457 | H4 | C3 | H6 | 105.457 | |
H5 | C3 | H6 | 105.457 |