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

using model chemistry: QCISD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-153.908846
Energy at 298.15K 
HF Energy-153.459942
Nuclear repulsion energy73.729412
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(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 4121 3953        
2 A' 3132 3005        
3 A' 3054 2929        
4 A' 2849 2734        
5 A' 1539 1476        
6 A' 1449 1390        
7 A' 1397 1340        
8 A' 1173 1125        
9 A' 1013 972        
10 A' 644 618        
11 A' 3652i 3503i        
12 A" 3173 3044        
13 A" 3105 2979        
14 A" 2142 2055        
15 A" 1506 1445        
16 A" 1004 963        
17 A" 630 604        
18 A" 198 190        

Unscaled Zero Point Vibrational Energy (zpe) 14237.9 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 13658.4 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(T)/6-31G*
ABC
1.28520 0.31843 0.28210

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.055 -0.574 0.000
C2 0.000 0.526 0.000
O3 -1.311 0.058 0.000
H4 2.069 -0.148 0.000
H5 0.942 -1.207 0.889
H6 0.942 -1.207 -0.889
H7 0.100 1.195 0.878
H8 0.100 1.195 -0.878

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52492.44901.09911.09711.09712.19432.1943
C21.52491.39192.17582.16382.16381.10821.1082
O32.44901.39193.38542.73222.73222.01332.0133
H41.09912.17583.38541.78311.78312.54012.5401
H51.09712.16382.73221.78311.77872.54503.0987
H61.09712.16382.73221.78311.77873.09872.5450
H72.19431.10822.01332.54012.54503.09871.7566
H82.19431.10822.01332.54013.09872.54501.7566

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 114.123 C1 C2 H7 111.910
C1 C2 H8 111.910 C2 C1 H4 110.989
C2 C1 H5 110.159 C2 C1 H6 110.159
O3 C2 H7 106.725 O3 C2 H8 106.725
H4 C1 H5 108.572 H4 C1 H6 108.572
H5 C1 H6 108.323 H7 C2 H8 104.839
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability