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 | -276.683392 |
Energy at 298.15K | -276.687223 |
HF Energy | -276.329258 |
Nuclear repulsion energy | 72.812096 |
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 | 2917 | 2772 | 309.95 | |||
2 | A1 | 1501 | 1426 | 113.74 | |||
3 | A1 | 1226 | 1166 | 293.73 | |||
4 | A1 | 486 | 462 | 32.01 | |||
5 | E | 2956 | 2810 | 169.33 | |||
5 | E | 2956 | 2810 | 169.33 | |||
6 | E | 1497 | 1422 | 2.97 | |||
6 | E | 1497 | 1422 | 2.97 | |||
7 | E | 1197 | 1138 | 0.35 | |||
7 | E | 1197 | 1138 | 0.35 | |||
8 | E | 139 | 133 | 37.03 | |||
8 | E | 139 | 133 | 37.03 |
A | B | C |
---|---|---|
5.31298 | 0.15036 | 0.15036 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.674 |
O2 | 0.000 | 0.000 | -0.276 |
C3 | 0.000 | 0.000 | -1.651 |
H4 | 0.000 | 1.024 | -2.098 |
H5 | 0.887 | -0.512 | -2.098 |
H6 | -0.887 | -0.512 | -2.098 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9504 | 3.3253 | 3.9091 | 3.9091 | 3.9091 | O2 | 1.9504 | 1.3750 | 2.0903 | 2.0903 | 2.0903 | C3 | 3.3253 | 1.3750 | 1.1177 | 1.1177 | 1.1177 | H4 | 3.9091 | 2.0903 | 1.1177 | 1.7743 | 1.7743 | H5 | 3.9091 | 2.0903 | 1.1177 | 1.7743 | 1.7743 | H6 | 3.9091 | 2.0903 | 1.1177 | 1.7743 | 1.7743 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.579 | |
O2 | C3 | H5 | 113.579 | O2 | C3 | H6 | 113.579 | |
H4 | C3 | H5 | 105.069 | H4 | C3 | H6 | 105.069 | |
H5 | C3 | H6 | 105.069 |