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 | -276.683551 |
Energy at 298.15K | -276.687446 |
HF Energy | -276.316978 |
Nuclear repulsion energy | 72.672509 |
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 | 2980 | 2799 | 260.62 | |||
2 | A1 | 1521 | 1428 | 53.62 | |||
3 | A1 | 1197 | 1124 | 271.15 | |||
4 | A1 | 472 | 443 | 35.48 | |||
5 | E | 3029 | 2845 | 144.95 | |||
5 | E | 3029 | 2845 | 144.95 | |||
6 | E | 1550 | 1455 | 0.68 | |||
6 | E | 1550 | 1455 | 0.68 | |||
7 | E | 1206 | 1133 | 0.01 | |||
7 | E | 1206 | 1133 | 0.01 | |||
8 | E | 164 | 154 | 55.45 | |||
8 | E | 164 | 154 | 55.45 |
A | B | C |
---|---|---|
5.37955 | 0.14917 | 0.14917 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.680 |
O2 | 0.000 | 0.000 | -0.279 |
C3 | 0.000 | 0.000 | -1.666 |
H4 | 0.000 | 1.018 | -2.086 |
H5 | 0.882 | -0.509 | -2.086 |
H6 | -0.882 | -0.509 | -2.086 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9587 | 3.3460 | 3.9009 | 3.9009 | 3.9009 | O2 | 1.9587 | 1.3873 | 2.0740 | 2.0740 | 2.0740 | C3 | 3.3460 | 1.3873 | 1.1012 | 1.1012 | 1.1012 | H4 | 3.9009 | 2.0740 | 1.1012 | 1.7633 | 1.7633 | H5 | 3.9009 | 2.0740 | 1.1012 | 1.7633 | 1.7633 | H6 | 3.9009 | 2.0740 | 1.1012 | 1.7633 | 1.7633 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 112.403 | |
O2 | C3 | H5 | 112.403 | O2 | C3 | H6 | 112.403 | |
H4 | C3 | H5 | 106.387 | H4 | C3 | H6 | 106.387 | |
H5 | C3 | H6 | 106.387 |