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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -114.779302 |
Energy at 298.15K | -114.781892 |
HF Energy | -114.444027 |
Nuclear repulsion energy | 35.342604 |
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 | 3926 | 3926 | ||||
2 | A | 3328 | 3328 | ||||
3 | A | 3176 | 3176 | ||||
4 | A | 1528 | 1528 | ||||
5 | A | 1397 | 1397 | ||||
6 | A | 1235 | 1235 | ||||
7 | A | 1087 | 1087 | ||||
8 | A | 683 | 683 | ||||
9 | A | 459 | 459 |
A | B | C |
---|---|---|
6.38328 | 1.00128 | 0.87652 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.682 | 0.027 | -0.074 |
O2 | 0.671 | -0.125 | 0.027 |
H3 | -1.224 | -0.889 | 0.110 |
H4 | -1.120 | 0.981 | 0.201 |
H5 | 1.067 | 0.742 | -0.082 |
C1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3658 | 1.0801 | 1.0849 | 1.8899 | O2 | 1.3658 | 2.0451 | 2.1120 | 0.9587 | H3 | 1.0801 | 2.0451 | 1.8756 | 2.8187 | H4 | 1.0849 | 2.1120 | 1.8756 | 2.2180 | H5 | 1.8899 | 0.9587 | 2.8187 | 2.2180 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 107.492 | O2 | C1 | H3 | 112.949 | |
O2 | C1 | H4 | 118.591 | H3 | C1 | H4 | 120.068 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.040 | |||
2 | O | -0.404 | |||
3 | H | 0.105 | |||
4 | H | 0.085 | |||
5 | H | 0.254 |
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> | 20.398 |
---|---|
(<r2>)1/2 | 4.516 |