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 | -264.621451 |
Energy at 298.15K | -264.625240 |
HF Energy | -263.761280 |
Nuclear repulsion energy | 123.841572 |
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 | 3874 | 3646 | 15.58 | |||
2 | A1 | 1893 | 1782 | 521.40 | |||
3 | A1 | 1329 | 1251 | 29.02 | |||
4 | A1 | 1007 | 947 | 16.02 | |||
5 | A1 | 557 | 524 | 5.92 | |||
6 | A2 | 537 | 506 | 0.00 | |||
7 | B1 | 827 | 778 | 58.34 | |||
8 | B1 | 605 | 570 | 208.90 | |||
9 | B2 | 3871 | 3643 | 184.34 | |||
10 | B2 | 1519 | 1430 | 149.25 | |||
11 | B2 | 1204 | 1133 | 419.78 | |||
12 | B2 | 617 | 580 | 53.48 |
A | B | C |
---|---|---|
0.40329 | 0.37960 | 0.19554 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.099 |
O2 | 0.000 | 0.000 | 1.299 |
O3 | 0.000 | 1.084 | -0.677 |
O4 | 0.000 | -1.084 | -0.677 |
H5 | 0.000 | 1.836 | -0.077 |
H6 | 0.000 | -1.836 | -0.077 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1998 | 1.3338 | 1.3338 | 1.8446 | 1.8446 | O2 | 1.1998 | 2.2543 | 2.2543 | 2.2949 | 2.2949 | O3 | 1.3338 | 2.2543 | 2.1687 | 0.9617 | 2.9814 | O4 | 1.3338 | 2.2543 | 2.1687 | 2.9814 | 0.9617 | H5 | 1.8446 | 2.2949 | 0.9617 | 2.9814 | 3.6722 | H6 | 1.8446 | 2.2949 | 2.9814 | 0.9617 | 3.6722 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 105.807 | C1 | O4 | H6 | 105.807 | |
O2 | C1 | O3 | 125.610 | O2 | C1 | O4 | 125.610 | |
O3 | C1 | O4 | 108.780 |