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

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-152.912942
Energy at 298.15K 
HF Energy-152.615192
Nuclear repulsion energy72.296346
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/3-21G
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' 3118 3031 20.61      
2 A' 3050 2966 9.70      
3 A' 3010 2927 20.60      
4 A' 1580 1537 6.40      
5 A' 1529 1487 4.56      
6 A' 1480 1439 7.83      
7 A' 1403 1364 3.69      
8 A' 1128 1097 5.31      
9 A' 1008 980 12.87      
10 A' 854 830 0.21      
11 A' 391 380 5.57      
12 A" 3125 3039 22.57      
13 A" 3039 2954 6.32      
14 A" 1571 1528 2.55      
15 A" 1313 1276 1.60      
16 A" 926 901 0.01      
17 A" 268 260 8.62      
18 A" 308i 300i 32.23      

Unscaled Zero Point Vibrational Energy (zpe) 14242.7 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 13848.1 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/3-21G
ABC
1.21621 0.30753 0.27058

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.095 -0.534 0.000
C2 0.000 0.553 0.000
O3 -1.350 -0.014 0.000
H4 2.092 -0.074 0.000
H5 0.993 -1.167 0.891
H6 0.993 -1.167 -0.891
H7 0.075 1.203 0.888
H8 0.075 1.203 -0.888

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.54292.49901.09831.09731.09732.20052.2005
C21.54291.46432.18442.17682.17681.10221.1022
O32.49901.46433.44252.75872.75872.07352.0735
H41.09832.18443.44251.78721.78722.54692.5469
H51.09732.17682.75871.78721.78162.54073.1013
H61.09732.17682.75871.78721.78163.10132.5407
H72.20051.10222.07352.54692.54073.10131.7753
H82.20051.10222.07352.54693.10132.54071.7753

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 112.375 C1 C2 H7 111.501
C1 C2 H8 111.501 C2 C1 H4 110.464
C2 C1 H5 109.925 C2 C1 H6 109.925
O3 C2 H7 106.938 O3 C2 H8 106.938
H4 C1 H5 108.974 H4 C1 H6 108.974
H5 C1 H6 108.540 H7 C2 H8 107.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability