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

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-154.104801
Energy at 298.15K 
HF Energy-153.519460
Nuclear repulsion energy74.565417
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 MP2=FULL/cc-pVTZ
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' 3178 3017 14.77      
2 A' 3102 2945 10.48      
3 A' 3029 2876 17.46      
4 A' 1527 1450 5.59      
5 A' 1441 1368 26.82      
6 A' 1422 1350 10.97      
7 A' 1388 1317 2.45      
8 A' 1127 1070 11.00      
9 A' 1098 1043 10.55      
10 A' 915 869 0.04      
11 A' 434 412 5.60      
12 A" 3188 3027 14.22      
13 A" 3048 2893 4.39      
14 A" 1516 1439 4.76      
15 A" 1283 1218 0.33      
16 A" 868 824 0.01      
17 A" 268 255 3.61      
18 A" 454i 431i 31.15      

Unscaled Zero Point Vibrational Energy (zpe) 14188.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 13470.5 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 MP2=FULL/cc-pVTZ
ABC
1.32654 0.32389 0.28760

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.044 -0.576 0.000
C2 0.000 0.516 0.000
O3 -1.298 0.069 0.000
H4 2.043 -0.151 0.000
H5 0.934 -1.200 0.879
H6 0.934 -1.200 -0.879
H7 0.107 1.176 0.866
H8 0.107 1.176 -0.866

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51052.42921.08581.08401.08402.16712.1671
C21.51051.37322.14932.14252.14251.09381.0938
O32.42921.37323.34872.71402.71401.98721.9872
H41.08582.14933.34871.76181.76182.50222.5022
H51.08402.14252.71401.76181.75892.51583.0619
H61.08402.14252.71401.76181.75893.06192.5158
H72.16711.09381.98722.50222.51583.06191.7316
H82.16711.09381.98722.50223.06192.51581.7316

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 114.700 C1 C2 H7 111.637
C1 C2 H8 111.637 C2 C1 H4 110.689
C2 C1 H5 110.250 C2 C1 H6 110.250
O3 C2 H7 106.776 O3 C2 H8 106.776
H4 C1 H5 108.573 H4 C1 H6 108.573
H5 C1 H6 108.444 H7 C2 H8 104.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability