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 | -583.296910 |
Energy at 298.15K | -583.299833 |
HF Energy | -582.855595 |
Nuclear repulsion energy | 255.670680 |
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 | 1259 | 1224 | 507.49 | |||
2 | A1 | 933 | 907 | 112.87 | |||
3 | A1 | 696 | 677 | 0.15 | |||
4 | A1 | 374 | 364 | 48.52 | |||
5 | A1 | 219 | 213 | 19.88 | |||
6 | A2 | 116 | 113 | 0.00 | |||
7 | B1 | 804 | 782 | 49.26 | |||
8 | B1 | 112 | 109 | 56.74 | |||
9 | B2 | 1582 | 1538 | 717.12 | |||
10 | B2 | 740 | 719 | 19.94 | |||
11 | B2 | 404 | 392 | 103.63 | |||
12 | B2 | 371 | 361 | 28.76 |
A | B | C |
---|---|---|
0.20203 | 0.06682 | 0.05022 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.594 |
O2 | 0.000 | 0.000 | 0.815 |
O3 | 0.000 | 1.158 | -1.180 |
O4 | 0.000 | -1.158 | -1.180 |
Na5 | 0.000 | 2.134 | 0.724 |
Na6 | 0.000 | -2.134 | 0.724 |
C1 | O2 | O3 | O4 | Na5 | Na6 | |
---|---|---|---|---|---|---|
C1 | 1.4087 | 1.2974 | 1.2974 | 2.5082 | 2.5082 | O2 | 1.4087 | 2.3060 | 2.3060 | 2.1359 | 2.1359 | O3 | 1.2974 | 2.3060 | 2.3155 | 2.1393 | 3.8025 | O4 | 1.2974 | 2.3060 | 2.3155 | 3.8025 | 2.1393 | Na5 | 2.5082 | 2.1359 | 2.1393 | 3.8025 | 4.2680 | Na6 | 2.5082 | 2.1359 | 3.8025 | 2.1393 | 4.2680 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | Na5 | 87.564 | C1 | O2 | Na6 | 87.564 | |
C1 | O3 | Na5 | 90.321 | C1 | O4 | Na6 | 90.321 | |
O2 | C1 | O3 | 116.830 | O2 | C1 | O4 | 116.830 | |
O2 | Na5 | O3 | 65.285 | O2 | Na6 | O4 | 65.285 | |
O3 | C1 | O4 | 126.340 | Na5 | O2 | Na6 | 175.128 |