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 | -276.861198 |
Energy at 298.15K | -276.864971 |
HF Energy | -276.368609 |
Nuclear repulsion energy | 73.109493 |
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 | 2923 | 2771 | 234.98 | |||
2 | A1 | 1516 | 1437 | 52.57 | |||
3 | A1 | 1226 | 1162 | 252.40 | |||
4 | A1 | 465 | 441 | 40.11 | |||
5 | E | 2917 | 2766 | 150.47 | |||
5 | E | 2917 | 2766 | 150.47 | |||
6 | E | 1528 | 1449 | 1.08 | |||
6 | E | 1528 | 1449 | 1.08 | |||
7 | E | 1208 | 1145 | 0.00 | |||
7 | E | 1208 | 1145 | 0.00 | |||
8 | E | 125 | 118 | 43.63 | |||
8 | E | 125 | 118 | 43.63 |
A | B | C |
---|---|---|
5.43707 | 0.15088 | 0.15088 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.672 |
O2 | 0.000 | 0.000 | -0.282 |
C3 | 0.000 | 0.000 | -1.649 |
H4 | 0.000 | 1.013 | -2.082 |
H5 | 0.877 | -0.506 | -2.082 |
H6 | -0.877 | -0.506 | -2.082 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9539 | 3.3217 | 3.8889 | 3.8889 | 3.8889 | O2 | 1.9539 | 1.3678 | 2.0660 | 2.0660 | 2.0660 | C3 | 3.3217 | 1.3678 | 1.1013 | 1.1013 | 1.1013 | H4 | 3.8889 | 2.0660 | 1.1013 | 1.7540 | 1.7540 | H5 | 3.8889 | 2.0660 | 1.1013 | 1.7540 | 1.7540 | H6 | 3.8889 | 2.0660 | 1.1013 | 1.7540 | 1.7540 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.151 | |
O2 | C3 | H5 | 113.151 | O2 | C3 | H6 | 113.151 | |
H4 | C3 | H5 | 105.554 | H4 | C3 | H6 | 105.554 | |
H5 | C3 | H6 | 105.554 |