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 | -276.727739 |
Energy at 298.15K | -276.731391 |
HF Energy | -276.335859 |
Nuclear repulsion energy | 71.955414 |
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 | 2890 | 2800 | 259.62 | |||
2 | A1 | 1470 | 1424 | 45.05 | |||
3 | A1 | 1185 | 1148 | 260.64 | |||
4 | A1 | 447 | 433 | 43.46 | |||
5 | E | 2913 | 2822 | 146.74 | |||
5 | E | 2913 | 2822 | 146.73 | |||
6 | E | 1483 | 1437 | 0.50 | |||
6 | E | 1483 | 1437 | 0.50 | |||
7 | E | 1177 | 1140 | 0.03 | |||
7 | E | 1177 | 1140 | 0.03 | |||
8 | E | 98 | 95 | 43.39 | |||
8 | E | 98 | 95 | 43.39 |
A | B | C |
---|---|---|
5.25693 | 0.14598 | 0.14598 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.701 |
O2 | 0.000 | 0.000 | -0.290 |
C3 | 0.000 | 0.000 | -1.677 |
H4 | 0.000 | 1.030 | -2.111 |
H5 | 0.892 | -0.515 | -2.111 |
H6 | -0.892 | -0.515 | -2.111 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9905 | 3.3774 | 3.9484 | 3.9484 | 3.9484 | O2 | 1.9905 | 1.3869 | 2.0923 | 2.0923 | 2.0923 | C3 | 3.3774 | 1.3869 | 1.1177 | 1.1177 | 1.1177 | H4 | 3.9484 | 2.0923 | 1.1177 | 1.7838 | 1.7838 | H5 | 3.9484 | 2.0923 | 1.1177 | 1.7838 | 1.7838 | H6 | 3.9484 | 2.0923 | 1.1177 | 1.7838 | 1.7838 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 112.867 | |
O2 | C3 | H5 | 112.867 | O2 | C3 | H6 | 112.867 | |
H4 | C3 | H5 | 105.872 | H4 | C3 | H6 | 105.872 | |
H5 | C3 | H6 | 105.872 |