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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-154.119022
Energy at 298.15K 
HF Energy-153.519090
Nuclear repulsion energy74.108069
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 CCSD(T)/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' 3119 3040        
2 A' 3041 2964        
3 A' 2943 2869        
4 A' 1502 1464        
5 A' 1422 1386        
6 A' 1404 1368        
7 A' 1360 1325        
8 A' 1108 1080        
9 A' 1081 1054        
10 A' 895 873        
11 A' 429 418        
12 A" 3129 3050        
13 A" 2965 2890        
14 A" 1495 1457        
15 A" 1262 1230        
16 A" 866 844        
17 A" 265 258        
18 A" 335i 326i        

Unscaled Zero Point Vibrational Energy (zpe) 13974.6 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 13622.5 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 CCSD(T)/cc-pVTZ
ABC
1.31192 0.31970 0.28390

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.048 -0.585 0.000
C2 0.000 0.518 0.000
O3 -1.305 0.077 0.000
H4 2.056 -0.162 0.000
H5 0.935 -1.214 0.884
H6 0.935 -1.214 -0.884
H7 0.113 1.187 0.869
H8 0.113 1.187 -0.869

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52222.44511.09251.09091.09092.18492.1849
C21.52221.37772.16532.15842.15841.10291.1029
O32.44511.37773.36932.73332.73331.99981.9998
H41.09252.16533.36931.77281.77282.52022.5202
H51.09092.15842.73331.77281.76882.53863.0854
H61.09092.15842.73331.77281.76883.08542.5386
H72.18491.10291.99982.52022.53863.08541.7387
H82.18491.10291.99982.52023.08542.53861.7387

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 114.858 C1 C2 H7 111.681
C1 C2 H8 111.681 C2 C1 H4 110.734
C2 C1 H5 110.284 C2 C1 H6 110.284
O3 C2 H7 106.930 O3 C2 H8 106.930
H4 C1 H5 108.572 H4 C1 H6 108.572
H5 C1 H6 108.328 H7 C2 H8 104.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability