Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -586.618696 |
Energy at 298.15K | -586.621498 |
HF Energy | -586.161365 |
Nuclear repulsion energy | 252.075857 |
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 | 1273 | 1221 | 535.85 | |||
2 | A1 | 941 | 903 | 95.99 | |||
3 | A1 | 676 | 649 | 0.10 | |||
4 | A1 | 354 | 340 | 52.36 | |||
5 | A1 | 198 | 190 | 24.34 | |||
6 | A2 | 116 | 111 | 0.00 | |||
7 | B1 | 792 | 760 | 50.78 | |||
8 | B1 | 116 | 112 | 61.89 | |||
9 | B2 | 1556 | 1493 | 743.15 | |||
10 | B2 | 718 | 689 | 13.55 | |||
11 | B2 | 381 | 365 | 120.32 | |||
12 | B2 | 349 | 335 | 10.28 |
A | B | C |
---|---|---|
0.19837 | 0.06400 | 0.04839 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.597 |
O2 | 0.000 | 0.000 | 0.804 |
O3 | 0.000 | 1.163 | -1.191 |
O4 | 0.000 | -1.163 | -1.191 |
Na5 | 0.000 | 2.188 | 0.737 |
Na6 | 0.000 | -2.188 | 0.737 |
C1 | O2 | O3 | O4 | Na5 | Na6 | |
---|---|---|---|---|---|---|
C1 | 1.4012 | 1.3060 | 1.3060 | 2.5626 | 2.5626 | O2 | 1.4012 | 2.3098 | 2.3098 | 2.1893 | 2.1893 | O3 | 1.3060 | 2.3098 | 2.3256 | 2.1840 | 3.8662 | O4 | 1.3060 | 2.3098 | 2.3256 | 3.8662 | 2.1840 | Na5 | 2.5626 | 2.1893 | 2.1840 | 3.8662 | 4.3764 | Na6 | 2.5626 | 2.1893 | 3.8662 | 2.1840 | 4.3764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | Na5 | 88.234 | C1 | O2 | Na6 | 88.234 | |
C1 | O3 | Na5 | 90.920 | C1 | O4 | Na6 | 90.920 | |
O2 | C1 | O3 | 117.083 | O2 | C1 | O4 | 117.083 | |
O2 | Na5 | O3 | 63.764 | O2 | Na6 | O4 | 63.764 | |
O3 | C1 | O4 | 125.835 | Na5 | O2 | Na6 | 176.468 |