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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-153.939435
Energy at 298.15K-153.944368
HF Energy-153.468578
Nuclear repulsion energy73.920383
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 QCISD/6-31G**
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' 3195 3007 31.54      
2 A' 3114 2931 3.05      
3 A' 3016 2839 1.72      
4 A' 2475 2330 3337.29      
5 A' 1554 1463 3.86      
6 A' 1463 1377 1.84      
7 A' 1321 1244 195.05      
8 A' 1183 1114 42.34      
9 A' 1005 946 125.75      
10 A' 862 812 191.09      
11 A' 195 184 115.91      
12 A" 3785 3564 546.54      
13 A" 3200 3013 10.23      
14 A" 2473 2329 79.58      
15 A" 1525 1435 10.37      
16 A" 965 909 7.79      
17 A" 392 369 51.56      
18 A" 208 196 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 15965.6 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 15030.1 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 QCISD/6-31G**
ABC
1.29411 0.31941 0.28294

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.055 -0.571 0.000
C2 0.000 0.526 0.000
O3 -1.310 0.054 0.000
H4 2.059 -0.143 0.000
H5 0.946 -1.199 0.884
H6 0.946 -1.199 -0.884
H7 0.100 1.187 0.873
H8 0.100 1.187 -0.873

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52222.44671.09141.08981.08982.18282.1828
C21.52221.39262.16492.15682.15681.09981.0998
O32.44671.39263.37512.72792.72792.00872.0087
H41.09142.16493.37511.77121.77122.52342.5234
H51.08982.15682.72791.77121.76752.53143.0815
H61.08982.15682.72791.77121.76753.08152.5314
H72.18281.09982.00872.52342.53143.08151.7468
H82.18281.09982.00872.52343.08152.53141.7468

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 114.087 C1 C2 H7 111.708
C1 C2 H8 111.708 C2 C1 H4 110.780
C2 C1 H5 110.229 C2 C1 H6 110.229
O3 C2 H7 106.811 O3 C2 H8 106.811
H4 C1 H5 108.584 H4 C1 H6 108.584
H5 C1 H6 108.371 H7 C2 H8 105.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability