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 | -276.738864 |
Energy at 298.15K | -276.742607 |
HF Energy | -276.359052 |
Nuclear repulsion energy | 72.661396 |
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 | 2911 | 2760 | 250.94 | |||
2 | A1 | 1536 | 1456 | 71.12 | |||
3 | A1 | 1225 | 1161 | 261.72 | |||
4 | A1 | 460 | 437 | 44.74 | |||
5 | E | 2927 | 2775 | 191.43 | |||
5 | E | 2927 | 2775 | 191.43 | |||
6 | E | 1516 | 1437 | 2.77 | |||
6 | E | 1516 | 1437 | 2.77 | |||
7 | E | 1217 | 1154 | 0.21 | |||
7 | E | 1217 | 1154 | 0.21 | |||
8 | E | 118 | 111 | 51.50 | |||
8 | E | 117 | 111 | 51.50 |
A | B | C |
---|---|---|
5.38191 | 0.14871 | 0.14871 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.686 |
O2 | 0.000 | 0.000 | -0.289 |
C3 | 0.000 | 0.000 | -1.659 |
H4 | 0.000 | 1.018 | -2.094 |
H5 | 0.881 | -0.509 | -2.094 |
H6 | -0.881 | -0.509 | -2.094 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9749 | 3.3445 | 3.9147 | 3.9147 | 3.9147 | O2 | 1.9749 | 1.3696 | 2.0724 | 2.0724 | 2.0724 | C3 | 3.3445 | 1.3696 | 1.1071 | 1.1071 | 1.1071 | H4 | 3.9147 | 2.0724 | 1.1071 | 1.7629 | 1.7629 | H5 | 3.9147 | 2.0724 | 1.1071 | 1.7629 | 1.7629 | H6 | 3.9147 | 2.0724 | 1.1071 | 1.7629 | 1.7629 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.170 | |
O2 | C3 | H5 | 113.170 | O2 | C3 | H6 | 113.170 | |
H4 | C3 | H5 | 105.533 | H4 | C3 | H6 | 105.533 | |
H5 | C3 | H6 | 105.533 |