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 | -586.633048 |
Energy at 298.15K | -586.635786 |
HF Energy | -586.159516 |
Nuclear repulsion energy | 251.164604 |
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 | 1221 | 1177 | 488.73 | |||
2 | A1 | 902 | 870 | 95.91 | |||
3 | A1 | 659 | 635 | 0.01 | |||
4 | A1 | 347 | 335 | 46.41 | |||
5 | A1 | 196 | 189 | 22.89 | |||
6 | A2 | 115 | 111 | 0.00 | |||
7 | B1 | 770 | 742 | 42.77 | |||
8 | B1 | 115 | 111 | 60.91 | |||
9 | B2 | 1509 | 1454 | 646.01 | |||
10 | B2 | 700 | 674 | 9.20 | |||
11 | B2 | 376 | 362 | 116.12 | |||
12 | B2 | 343 | 331 | 10.83 |
A | B | C |
---|---|---|
0.19644 | 0.06371 | 0.04811 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.600 |
O2 | 0.000 | 0.000 | 0.810 |
O3 | 0.000 | 1.168 | -1.197 |
O4 | 0.000 | -1.168 | -1.197 |
Na5 | 0.000 | 2.192 | 0.740 |
Na6 | 0.000 | -2.192 | 0.740 |
C1 | O2 | O3 | O4 | Na5 | Na6 | |
---|---|---|---|---|---|---|
C1 | 1.4097 | 1.3123 | 1.3123 | 2.5689 | 2.5689 | O2 | 1.4097 | 2.3227 | 2.3227 | 2.1933 | 2.1933 | O3 | 1.3123 | 2.3227 | 2.3363 | 2.1911 | 3.8787 | O4 | 1.3123 | 2.3227 | 2.3363 | 3.8787 | 2.1911 | Na5 | 2.5689 | 2.1933 | 2.1911 | 3.8787 | 4.3844 | Na6 | 2.5689 | 2.1933 | 3.8787 | 2.1911 | 4.3844 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | Na5 | 88.159 | C1 | O2 | Na6 | 88.159 | |
C1 | O3 | Na5 | 90.759 | C1 | O4 | Na6 | 90.759 | |
O2 | C1 | O3 | 117.103 | O2 | C1 | O4 | 117.103 | |
O2 | Na5 | O3 | 63.979 | O2 | Na6 | O4 | 63.979 | |
O3 | C1 | O4 | 125.794 | Na5 | O2 | Na6 | 176.317 |