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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -114.733810 |
Energy at 298.15K | -114.736401 |
HF Energy | -114.419506 |
Nuclear repulsion energy | 35.178748 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3873 | 3873 | ||||
2 | A | 3329 | 3329 | ||||
3 | A | 3175 | 3175 | ||||
4 | A | 1510 | 1510 | ||||
5 | A | 1387 | 1387 | ||||
6 | A | 1237 | 1237 | ||||
7 | A | 1074 | 1074 | ||||
8 | A | 688 | 688 | ||||
9 | A | 462 | 462 |
A | B | C |
---|---|---|
6.27080 | 0.99540 | 0.87030 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.683 | 0.027 | -0.076 |
O2 | 0.673 | -0.126 | 0.026 |
H3 | -1.231 | -0.896 | 0.118 |
H4 | -1.128 | 0.989 | 0.203 |
H5 | 1.069 | 0.750 | -0.075 |
C1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3687 | 1.0911 | 1.0958 | 1.8947 | O2 | 1.3687 | 2.0561 | 2.1258 | 0.9660 | H3 | 1.0911 | 2.0561 | 1.8896 | 2.8343 | H4 | 1.0958 | 2.1258 | 1.8896 | 2.2273 | H5 | 1.8947 | 0.9660 | 2.8343 | 2.2273 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 107.231 | O2 | C1 | H3 | 112.929 | |
O2 | C1 | H4 | 118.804 | H3 | C1 | H4 | 119.549 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.047 | |||
2 | O | -0.315 | |||
3 | H | 0.055 | |||
4 | H | 0.039 | |||
5 | H | 0.173 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 20.479 |
---|---|
(<r2>)1/2 | 4.525 |