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All results from a given calculation for CH3CH2O (Ethoxy radical)

using model chemistry: HF/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-153.403857
Energy at 298.15K-153.409298
HF Energy-153.403857
Nuclear repulsion energy73.620612
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3268 2951 34.81      
2 A' 3200 2890 6.38      
3 A' 3192 2882 36.56      
4 A' 1655 1494 8.27      
5 A' 1623 1465 4.98      
6 A' 1584 1430 9.78      
7 A' 1525 1377 7.57      
8 A' 1220 1101 8.52      
9 A' 1125 1016 26.25      
10 A' 938 847 6.21      
11 A' 451 408 8.42      
12 A" 3284 2965 40.40      
13 A" 3231 2918 5.84      
14 A" 1643 1484 3.99      
15 A" 1398 1262 0.83      
16 A" 1005 907 0.03      
17 A" 533 482 16.92      
18 A" 239 216 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 15557.1 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 14046.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/6-31G
ABC
1.26568 0.31860 0.28067

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.071 -0.533 0.000
C2 0.000 0.542 0.000
O3 -1.323 -0.001 0.000
H4 2.060 -0.088 0.000
H5 0.980 -1.162 0.877
H6 0.980 -1.162 -0.877
H7 0.069 1.182 0.873
H8 0.069 1.182 -0.873

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51692.45191.08451.08281.08282.16932.1693
C21.51691.42962.15382.15222.15221.08471.0847
O32.45191.42963.38362.72432.72432.02402.0240
H41.08452.15383.38361.75691.75692.51762.5176
H51.08282.15222.72431.75691.75352.51483.0636
H61.08282.15222.72431.75691.75353.06362.5148
H72.16931.08472.02402.51762.51483.06361.7457
H82.16931.08472.02402.51763.06362.51481.7457

picture of Ethoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 112.607 C1 C2 H7 111.923
C1 C2 H8 111.923 C2 C1 H4 110.683
C2 C1 H5 110.650 C2 C1 H6 110.650
O3 C2 H7 106.411 O3 C2 H8 106.411
H4 C1 H5 108.319 H4 C1 H6 108.319
H5 C1 H6 108.129 H7 C2 H8 107.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.461      
2 C -0.046      
3 O -0.369      
4 H 0.153      
5 H 0.172      
6 H 0.172      
7 H 0.189      
8 H 0.189      


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