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 | -113.966152 |
Energy at 298.15K | -113.968757 |
HF Energy | -113.769701 |
Nuclear repulsion energy | 34.441234 |
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 | 3558 | 3558 | ||||
2 | A | 3317 | 3317 | ||||
3 | A | 3160 | 3160 | ||||
4 | A | 1565 | 1565 | ||||
5 | A | 1403 | 1403 | ||||
6 | A | 1141 | 1141 | ||||
7 | A | 1074 | 1074 | ||||
8 | A | 754 | 754 | ||||
9 | A | 456 | 456 |
A | B | C |
---|---|---|
6.32146 | 0.93776 | 0.82832 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.708 | 0.030 | -0.078 |
O2 | 0.690 | -0.126 | 0.032 |
H3 | -1.234 | -0.896 | 0.098 |
H4 | -1.168 | 0.967 | 0.225 |
H5 | 1.129 | 0.750 | -0.111 |
C1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.4112 | 1.0799 | 1.0866 | 1.9728 | O2 | 1.4112 | 2.0738 | 2.1639 | 0.9895 | H3 | 1.0799 | 2.0738 | 1.8688 | 2.8870 | H4 | 1.0866 | 2.1639 | 1.8688 | 2.3307 | H5 | 1.9728 | 0.9895 | 2.8870 | 2.3307 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 109.271 | O2 | C1 | H3 | 112.027 | |
O2 | C1 | H4 | 119.511 | H3 | C1 | H4 | 119.225 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.108 | |||
2 | O | -0.661 | |||
3 | H | 0.209 | |||
4 | H | 0.175 | |||
5 | H | 0.386 |
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> | 21.032 |
---|---|
(<r2>)1/2 | 4.586 |