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 | -587.090454 |
Energy at 298.15K | -587.093348 |
HF Energy | -586.357728 |
Nuclear repulsion energy | 255.432329 |
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 | 1335 | 1269 | 589.48 | |||
2 | A1 | 995 | 946 | 109.11 | |||
3 | A1 | 710 | 675 | 0.88 | |||
4 | A1 | 361 | 343 | 52.56 | |||
5 | A1 | 205 | 195 | 22.76 | |||
6 | A2 | 108 | 103 | 0.00 | |||
7 | B1 | 858 | 816 | 17.69 | |||
8 | B1 | 102 | 97 | 55.45 | |||
9 | B2 | 1613 | 1533 | 757.79 | |||
10 | B2 | 744 | 707 | 13.63 | |||
11 | B2 | 386 | 367 | 131.85 | |||
12 | B2 | 372 | 354 | 5.36 |
A | B | C |
---|---|---|
0.20630 | 0.06469 | 0.04925 |
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 | 0.789 |
O3 | 0.000 | 1.128 | -1.172 |
O4 | 0.000 | -1.128 | -1.172 |
Na5 | 0.000 | 2.187 | 0.722 |
Na6 | 0.000 | -2.187 | 0.722 |
C1 | O2 | O3 | O4 | Na5 | Na6 | |
---|---|---|---|---|---|---|
C1 | 1.3613 | 1.2771 | 1.2771 | 2.5411 | 2.5411 | O2 | 1.3613 | 2.2616 | 2.2616 | 2.1879 | 2.1879 | O3 | 1.2771 | 2.2616 | 2.2558 | 2.1692 | 3.8173 | O4 | 1.2771 | 2.2616 | 2.2558 | 3.8173 | 2.1692 | Na5 | 2.5411 | 2.1879 | 2.1692 | 3.8173 | 4.3737 | Na6 | 2.5411 | 2.1879 | 3.8173 | 2.1692 | 4.3737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | Na5 | 88.242 | C1 | O2 | Na6 | 88.242 | |
C1 | O3 | Na5 | 91.251 | C1 | O4 | Na6 | 91.251 | |
O2 | C1 | O3 | 117.971 | O2 | C1 | O4 | 117.971 | |
O2 | Na5 | O3 | 62.537 | O2 | Na6 | O4 | 62.537 | |
O3 | C1 | O4 | 124.058 | Na5 | O2 | Na6 | 176.483 |