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

using model chemistry: CCSD(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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-153.908408
Energy at 298.15K 
HF Energy-153.459963
Nuclear repulsion energy73.739448
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)/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' 3134 3015        
2 A' 3056 2940        
3 A' 2960 2848        
4 A' 1539 1481        
5 A' 1471 1416        
6 A' 1451 1396        
7 A' 1394 1341        
8 A' 1131 1088        
9 A' 1090 1049        
10 A' 912 877        
11 A' 433 417        
12 A" 3149 3029        
13 A" 2990 2877        
14 A" 1533 1475        
15 A" 1285 1237        
16 A" 890 857        
17 A" 275 265        
18 A" 218i 209i        

Unscaled Zero Point Vibrational Energy (zpe) 14238.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 13698.5 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)/6-31G*
ABC
1.28529 0.31855 0.28220

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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 -1.310 0.058 0.000
H4 2.068 -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
C11.52472.44851.09901.09701.09702.19402.1940
C21.52471.39172.17552.16362.16361.10811.1081
O32.44851.39173.38492.73172.73172.01302.0130
H41.09902.17553.38491.78291.78292.53972.5397
H51.09702.16362.73171.78291.77862.54463.0983
H61.09702.16362.73171.78291.77863.09832.5446
H72.19401.10812.01302.53972.54463.09831.7566
H82.19401.10812.01302.53973.09832.54461.7566

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 114.107 C1 C2 H7 111.908
C1 C2 H8 111.908 C2 C1 H4 110.985
C2 C1 H5 110.161 C2 C1 H6 110.161
O3 C2 H7 106.723 O3 C2 H8 106.723
H4 C1 H5 108.571 H4 C1 H6 108.571
H5 C1 H6 108.324 H7 C2 H8 104.864
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability