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 | -274.910779 |
Energy at 298.15K | -274.914587 |
HF Energy | -274.685199 |
Nuclear repulsion energy | 72.931807 |
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 | 2910 | 2778 | 360.65 | |||
2 | A1 | 1585 | 1514 | 261.80 | |||
3 | A1 | 1149 | 1098 | 333.36 | |||
4 | A1 | 521 | 498 | 10.15 | |||
5 | E | 2912 | 2780 | 152.16 | |||
5 | E | 2912 | 2780 | 152.16 | |||
6 | E | 1610 | 1537 | 6.43 | |||
6 | E | 1610 | 1537 | 6.43 | |||
7 | E | 1219 | 1164 | 6.46 | |||
7 | E | 1219 | 1164 | 6.46 | |||
8 | E | 124 | 119 | 30.14 | |||
8 | E | 124 | 119 | 30.14 |
A | B | C |
---|---|---|
5.37998 | 0.15203 | 0.15203 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Na1 | 0.000 | 0.000 | 1.657 |
O2 | 0.000 | 0.000 | -0.245 |
C3 | 0.000 | 0.000 | -1.660 |
H4 | 0.000 | 1.018 | -2.103 |
H5 | 0.882 | -0.509 | -2.103 |
H6 | -0.882 | -0.509 | -2.103 |
Na1 | O2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Na1 | 1.9012 | 3.3164 | 3.8947 | 3.8947 | 3.8947 | O2 | 1.9012 | 1.4152 | 2.1187 | 2.1187 | 2.1187 | C3 | 3.3164 | 1.4152 | 1.1102 | 1.1102 | 1.1102 | H4 | 3.8947 | 2.1187 | 1.1102 | 1.7633 | 1.7633 | H5 | 3.8947 | 2.1187 | 1.1102 | 1.7633 | 1.7633 | H6 | 3.8947 | 2.1187 | 1.1102 | 1.7633 | 1.7633 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Na1 | O2 | C3 | 180.000 | O2 | C3 | H4 | 113.513 | |
O2 | C3 | H5 | 113.513 | O2 | C3 | H6 | 113.513 | |
H4 | C3 | H5 | 105.145 | H4 | C3 | H6 | 105.145 | |
H5 | C3 | H6 | 105.145 |