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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-153.942515
Energy at 298.15K 
HF Energy-153.471920
Nuclear repulsion energy73.603522
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 CCD/cc-pVDZ
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' 3161 3024 22.91      
2 A' 3073 2940 12.81      
3 A' 3011 2880 26.31      
4 A' 1500 1435 3.87      
5 A' 1439 1377 25.38      
6 A' 1413 1352 5.17      
7 A' 1385 1325 4.44      
8 A' 1116 1068 10.39      
9 A' 1103 1056 12.41      
10 A' 911 871 0.57      
11 A' 427 408 5.43      
12 A" 3169 3032 23.41      
13 A" 3050 2918 14.27      
14 A" 1486 1422 3.20      
15 A" 1265 1210 0.64      
16 A" 860 823 0.04      
17 A" 252 241 4.12      
18 A" 357i 342i 29.12      

Unscaled Zero Point Vibrational Energy (zpe) 14131.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13520.0 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 CCD/cc-pVDZ
ABC
1.28233 0.31726 0.28136

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.053 -0.582 0.000
C2 0.000 0.526 0.000
O3 -1.311 0.068 0.000
H4 2.072 -0.156 0.000
H5 0.940 -1.219 0.894
H6 0.940 -1.219 -0.894
H7 0.110 1.193 0.883
H8 0.110 1.193 -0.883

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52872.45211.10501.10391.10392.19532.1953
C21.52871.38902.18162.17472.17471.11211.1121
O32.45211.38903.39112.74312.74312.01662.0166
H41.10502.18163.39111.79271.79272.53932.5393
H51.10392.17472.74311.79271.78842.55103.1090
H61.10392.17472.74311.79271.78843.10902.5510
H72.19531.11212.01662.53932.55103.10901.7659
H82.19531.11212.01662.53933.10902.55101.7659

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 114.290 C1 C2 H7 111.492
C1 C2 H8 111.492 C2 C1 H4 110.839
C2 C1 H5 110.354 C2 C1 H6 110.354
O3 C2 H7 106.950 O3 C2 H8 106.950
H4 C1 H5 108.506 H4 C1 H6 108.506
H5 C1 H6 108.207 H7 C2 H8 105.113
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability