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 | -587.027716 |
Energy at 298.15K | -587.030585 |
HF Energy | -586.327647 |
Nuclear repulsion energy | 255.651994 |
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 | 1325 | 1259 | 602.83 | |||
2 | A1 | 982 | 934 | 136.43 | |||
3 | A1 | 697 | 662 | 0.09 | |||
4 | A1 | 343 | 326 | 41.01 | |||
5 | A1 | 206 | 196 | 22.36 | |||
6 | A2 | 117 | 111 | 0.00 | |||
7 | B1 | 856 | 813 | 16.53 | |||
8 | B1 | 115 | 109 | 55.66 | |||
9 | B2 | 1613 | 1533 | 840.63 | |||
10 | B2 | 730 | 693 | 7.12 | |||
11 | B2 | 374 | 355 | 79.57 | |||
12 | B2 | 358 | 341 | 37.98 |
A | B | C |
---|---|---|
0.20614 | 0.06517 | 0.04951 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.573 |
O2 | 0.000 | 0.000 | 0.796 |
O3 | 0.000 | 1.133 | -1.172 |
O4 | 0.000 | -1.133 | -1.172 |
Na5 | 0.000 | 2.176 | 0.719 |
Na6 | 0.000 | -2.176 | 0.719 |
C1 | O2 | O3 | O4 | Na5 | Na6 | |
---|---|---|---|---|---|---|
C1 | 1.3685 | 1.2813 | 1.2813 | 2.5305 | 2.5305 | O2 | 1.3685 | 2.2704 | 2.2704 | 2.1771 | 2.1771 | O3 | 1.2813 | 2.2704 | 2.2652 | 2.1599 | 3.8108 | O4 | 1.2813 | 2.2704 | 2.2652 | 3.8108 | 2.1599 | Na5 | 2.5305 | 2.1771 | 2.1599 | 3.8108 | 4.3514 | Na6 | 2.5305 | 2.1771 | 3.8108 | 2.1599 | 4.3514 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | Na5 | 87.991 | C1 | O2 | Na6 | 87.991 | |
C1 | O3 | Na5 | 90.995 | C1 | O4 | Na6 | 90.995 | |
O2 | C1 | O3 | 117.882 | O2 | C1 | O4 | 117.882 | |
O2 | Na5 | O3 | 63.132 | O2 | Na6 | O4 | 63.132 | |
O3 | C1 | O4 | 124.235 | Na5 | O2 | Na6 | 175.982 |