Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -53.435787 |
Energy at 298.15K | -53.438415 |
HF Energy | -52.968419 |
Nuclear repulsion energy | 61.386823 |
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 | 1169 | 1141 | 571.02 | |||
2 | A1 | 861 | 840 | 141.04 | |||
3 | A1 | 624 | 609 | 1.60 | |||
4 | A1 | 319 | 312 | 51.04 | |||
5 | A1 | 188 | 183 | 23.90 | |||
6 | A2 | 116 | 113 | 0.00 | |||
7 | B1 | 731 | 714 | 22.48 | |||
8 | B1 | 123 | 120 | 69.57 | |||
9 | B2 | 1469 | 1433 | 745.16 | |||
10 | B2 | 662 | 646 | 8.67 | |||
11 | B2 | 354 | 346 | 84.79 | |||
12 | B2 | 321 | 313 | 24.57 |
A | B | C |
---|---|---|
0.19229 | 0.06365 | 0.04782 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.612 |
O2 | 0.000 | 0.000 | 0.825 |
O3 | 0.000 | 1.185 | -1.209 |
O4 | 0.000 | -1.185 | -1.209 |
Na5 | 0.000 | 2.187 | 0.746 |
Na6 | 0.000 | -2.187 | 0.746 |
C1 | O2 | O3 | O4 | Na5 | Na6 | |
---|---|---|---|---|---|---|
C1 | 1.4369 | 1.3271 | 1.3271 | 2.5740 | 2.5740 | O2 | 1.4369 | 2.3541 | 2.3541 | 2.1884 | 2.1884 | O3 | 1.3271 | 2.3541 | 2.3706 | 2.1961 | 3.8977 | O4 | 1.3271 | 2.3541 | 2.3706 | 3.8977 | 2.1961 | Na5 | 2.5740 | 2.1884 | 2.1961 | 3.8977 | 4.3739 | Na6 | 2.5740 | 2.1884 | 3.8977 | 2.1961 | 4.3739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | Na5 | 87.918 | C1 | O2 | Na6 | 87.918 | |
C1 | O3 | Na5 | 90.403 | C1 | O4 | Na6 | 90.403 | |
O2 | C1 | O3 | 116.732 | O2 | C1 | O4 | 116.732 | |
O2 | Na5 | O3 | 64.947 | O2 | Na6 | O4 | 64.947 | |
O3 | C1 | O4 | 126.537 | Na5 | O2 | Na6 | 175.836 |