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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-154.102638
Energy at 298.15K-154.097124
HF Energy-153.459245
Nuclear repulsion energy74.213285
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 CBS-Q
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' 3262 3262 39.84      
2 A' 3193 3193 13.49      
3 A' 3170 3170 37.23      
4 A' 1634 1634 3.66      
5 A' 1585 1585 8.46      
6 A' 1557 1557 14.69      
7 A' 1518 1518 6.88      
8 A' 1200 1200 9.20      
9 A' 1159 1159 34.07      
10 A' 959 959 2.41      
11 A' 453 453 6.38      
12 A" 3274 3274 46.15      
13 A" 3205 3205 17.41      
14 A" 1620 1620 1.87      
15 A" 1372 1372 0.95      
16 A" 932 932 0.23      
17 A" 282 282 10.47      
18 A" 100 100 16.36      

Unscaled Zero Point Vibrational Energy (zpe) 15236.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15236.0 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 CBS-Q
ABC
1.29505 0.31907 0.28299

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.048 -0.574 0.000
C2 0.000 0.532 0.000
O3 -1.302 0.057 0.000
H4 2.052 -0.154 0.000
H5 0.940 -1.203 0.881
H6 0.940 -1.203 -0.881
H7 0.098 1.178 0.874
H8 0.098 1.178 -0.874

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52332.43271.08881.08751.08752.17622.1762
C21.52331.38532.16352.16042.16041.09121.0912
O32.43271.38533.36032.71792.71791.99421.9942
H41.08882.16353.36031.76461.76462.52112.5211
H51.08752.16042.71791.76461.76142.52543.0750
H61.08752.16042.71791.76461.76143.07502.5254
H72.17621.09121.99422.52112.52543.07501.7475
H82.17621.09121.99422.52113.07502.52541.7475

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 113.434 C1 C2 H7 111.613
C1 C2 H8 111.613 C2 C1 H4 110.739
C2 C1 H5 110.572 C2 C1 H6 110.572
O3 C2 H7 106.674 O3 C2 H8 106.674
H4 C1 H5 108.356 H4 C1 H6 108.356
H5 C1 H6 108.158 H7 C2 H8 106.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability