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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-154.013933
Energy at 298.15K 
HF Energy-153.502040
Nuclear repulsion energy73.816227
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 MP4/6-311G**
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' 3128 3033        
2 A' 3046 2954        
3 A' 2976 2885        
4 A' 1508 1463        
5 A' 1436 1392        
6 A' 1414 1371        
7 A' 1387 1345        
8 A' 1115 1081        
9 A' 1085 1052        
10 A' 901 874        
11 A' 429 416        
12 A" 3140 3044        
13 A" 3008 2917        
14 A" 1500 1454        
15 A" 1270 1231        
16 A" 866 840        
17 A" 256 248        
18 A" 387i 375i        

Unscaled Zero Point Vibrational Energy (zpe) 14037.8 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 13612.5 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 MP4/6-311G**
ABC
1.29127 0.31849 0.28240

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.053 -0.583 0.000
C2 0.000 0.526 0.000
O3 -1.308 0.069 0.000
H4 2.066 -0.161 0.000
H5 0.935 -1.213 0.889
H6 0.935 -1.213 -0.889
H7 0.107 1.190 0.878
H8 0.107 1.190 -0.878

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52902.44901.09791.09591.09592.19282.1928
C21.52901.38562.17722.16562.16561.10571.1057
O32.44901.38563.38192.73242.73242.00702.0070
H41.09792.17723.38191.78231.78232.53662.5366
H51.09592.16562.73241.78231.77752.54213.0956
H61.09592.16562.73241.78231.77753.09562.5421
H72.19281.10572.00702.53662.54213.09561.7555
H82.19281.10572.00702.53663.09562.54211.7555

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 114.241 C1 C2 H7 111.665
C1 C2 H8 111.665 C2 C1 H4 110.890
C2 C1 H5 110.087 C2 C1 H6 110.087
O3 C2 H7 106.799 O3 C2 H8 106.799
H4 C1 H5 108.665 H4 C1 H6 108.665
H5 C1 H6 108.386 H7 C2 H8 105.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability