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 | -587.429986 |
Energy at 298.15K | -587.432896 |
HF Energy | -586.358457 |
Nuclear repulsion energy | 256.743805 |
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 | 1332 | 1263 | 563.60 | |||
2 | A1 | 995 | 944 | 120.72 | |||
3 | A1 | 712 | 675 | 0.33 | |||
4 | A1 | 356 | 338 | 46.68 | |||
5 | A1 | 211 | 200 | 22.66 | |||
6 | A2 | 110 | 104 | 0.00 | |||
7 | B1 | 862 | 818 | 17.67 | |||
8 | B1 | 104 | 98 | 56.01 | |||
9 | B2 | 1612 | 1529 | 797.48 | |||
10 | B2 | 745 | 707 | 7.60 | |||
11 | B2 | 387 | 367 | 65.52 | |||
12 | B2 | 377 | 358 | 53.02 |
A | B | C |
---|---|---|
0.20814 | 0.06562 | 0.04989 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.569 |
O2 | 0.000 | 0.000 | 0.790 |
O3 | 0.000 | 1.127 | -1.167 |
O4 | 0.000 | -1.127 | -1.167 |
Na5 | 0.000 | 2.169 | 0.716 |
Na6 | 0.000 | -2.169 | 0.716 |
C1 | O2 | O3 | O4 | Na5 | Na6 | |
---|---|---|---|---|---|---|
C1 | 1.3592 | 1.2752 | 1.2752 | 2.5213 | 2.5213 | O2 | 1.3592 | 2.2579 | 2.2579 | 2.1702 | 2.1702 | O3 | 1.2752 | 2.2579 | 2.2531 | 2.1523 | 3.7956 | O4 | 1.2752 | 2.2579 | 2.2531 | 3.7956 | 2.1523 | Na5 | 2.5213 | 2.1702 | 2.1523 | 3.7956 | 4.3380 | Na6 | 2.5213 | 2.1702 | 3.7956 | 2.1523 | 4.3380 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | Na5 | 88.052 | C1 | O2 | Na6 | 88.052 | |
C1 | O3 | Na5 | 91.023 | C1 | O4 | Na6 | 91.023 | |
O2 | C1 | O3 | 117.946 | O2 | C1 | O4 | 117.946 | |
O2 | Na5 | O3 | 62.979 | O2 | Na6 | O4 | 62.979 | |
O3 | C1 | O4 | 124.108 | Na5 | O2 | Na6 | 176.104 |