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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -583.259084 |
Energy at 298.15K | -583.262055 |
HF Energy | -582.857073 |
Nuclear repulsion energy | 256.628936 |
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 | 1290 | 1214 | 538.21 | |||
2 | A1 | 961 | 905 | 99.15 | |||
3 | A1 | 709 | 667 | 0.91 | |||
4 | A1 | 377 | 355 | 49.11 | |||
5 | A1 | 219 | 207 | 20.62 | |||
6 | A2 | 120 | 113 | 0.00 | |||
7 | B1 | 828 | 780 | 59.20 | |||
8 | B1 | 115 | 109 | 56.99 | |||
9 | B2 | 1609 | 1515 | 723.52 | |||
10 | B2 | 751 | 707 | 21.70 | |||
11 | B2 | 405 | 382 | 108.89 | |||
12 | B2 | 376 | 354 | 21.66 |
A | B | C |
---|---|---|
0.20445 | 0.06708 | 0.05051 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.590 |
O2 | 0.000 | 0.000 | 0.807 |
O3 | 0.000 | 1.153 | -1.173 |
O4 | 0.000 | -1.153 | -1.173 |
Na5 | 0.000 | 2.131 | 0.720 |
Na6 | 0.000 | -2.131 | 0.720 |
C1 | O2 | O3 | O4 | Na5 | Na6 | |
---|---|---|---|---|---|---|
C1 | 1.3974 | 1.2923 | 1.2923 | 2.5015 | 2.5015 | O2 | 1.3974 | 2.2917 | 2.2917 | 2.1325 | 2.1325 | O3 | 1.2923 | 2.2917 | 2.3068 | 2.1307 | 3.7908 | O4 | 1.2923 | 2.2917 | 2.3068 | 3.7908 | 2.1307 | Na5 | 2.5015 | 2.1325 | 2.1307 | 3.7908 | 4.2615 | Na6 | 2.5015 | 2.1325 | 3.7908 | 2.1307 | 4.2615 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | Na5 | 87.663 | C1 | O2 | Na6 | 87.663 | |
C1 | O3 | Na5 | 90.493 | C1 | O4 | Na6 | 90.493 | |
O2 | C1 | O3 | 116.811 | O2 | C1 | O4 | 116.811 | |
O2 | Na5 | O3 | 65.033 | O2 | Na6 | O4 | 65.033 | |
O3 | C1 | O4 | 126.378 | Na5 | O2 | Na6 | 175.326 |