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 | -189.752373 |
Energy at 298.15K | -189.755558 |
HF Energy | -189.218637 |
Nuclear repulsion energy | 74.827118 |
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 | 3836 | 3836 | ||||
2 | A | 3335 | 3335 | ||||
3 | A | 3183 | 3183 | ||||
4 | A | 1468 | 1468 | ||||
5 | A | 1390 | 1390 | ||||
6 | A | 1227 | 1227 | ||||
7 | A | 1178 | 1178 | ||||
8 | A | 881 | 881 | ||||
9 | A | 760 | 760 | ||||
10 | A | 498 | 498 | ||||
11 | A | 307 | 307 | ||||
12 | A | 190 | 190 |
A | B | C |
---|---|---|
1.75876 | 0.38057 | 0.32482 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.135 | 0.267 | 0.105 |
O2 | 0.070 | -0.567 | -0.066 |
O3 | -1.127 | 0.236 | -0.082 |
H4 | 1.029 | 1.272 | -0.283 |
H5 | 2.061 | -0.288 | 0.022 |
H6 | -1.446 | 0.065 | 0.812 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3641 | 2.2699 | 1.0828 | 1.0825 | 2.6843 | O2 | 1.3641 | 1.4413 | 2.0860 | 2.0121 | 1.8629 | O3 | 2.2699 | 1.4413 | 2.4002 | 3.2318 | 0.9649 | H4 | 1.0828 | 2.0860 | 2.4002 | 1.8955 | 2.9638 | H5 | 1.0825 | 2.0121 | 3.2318 | 1.8955 | 3.6125 | H6 | 2.6843 | 1.8629 | 0.9649 | 2.9638 | 3.6125 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.988 | O2 | C1 | H4 | 116.491 | |
O2 | C1 | H5 | 110.119 | O2 | O3 | H6 | 99.565 | |
H4 | C1 | H5 | 122.172 |