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 | -114.790636 |
Energy at 298.15K | -114.793205 |
HF Energy | -114.422640 |
Nuclear repulsion energy | 35.386577 |
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 | 3906 | 3906 | ||||
2 | A | 3357 | 3357 | ||||
3 | A | 3206 | 3206 | ||||
4 | A | 1521 | 1521 | ||||
5 | A | 1393 | 1393 | ||||
6 | A | 1236 | 1236 | ||||
7 | A | 1084 | 1084 | ||||
8 | A | 667 | 667 | ||||
9 | A | 449 | 449 |
A | B | C |
---|---|---|
6.41616 | 1.00369 | 0.87861 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.682 | 0.028 | -0.073 |
O2 | 0.670 | -0.125 | 0.025 |
H3 | -1.223 | -0.886 | 0.114 |
H4 | -1.117 | 0.981 | 0.196 |
H5 | 1.075 | 0.739 | -0.072 |
C1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.3634 | 1.0783 | 1.0822 | 1.8951 | O2 | 1.3634 | 2.0418 | 2.1083 | 0.9593 | H3 | 1.0783 | 2.0418 | 1.8716 | 2.8205 | H4 | 1.0822 | 2.1083 | 1.8716 | 2.2215 | H5 | 1.8951 | 0.9593 | 2.8205 | 2.2215 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 108.084 | O2 | C1 | H3 | 112.964 | |
O2 | C1 | H4 | 118.649 | H3 | C1 | H4 | 120.059 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.137 | |||
2 | O | -0.495 | |||
3 | H | 0.152 | |||
4 | H | 0.133 | |||
5 | H | 0.347 |
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> | 20.274 |
---|---|
(<r2>)1/2 | 4.503 |