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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-152.881218
Energy at 298.15K 
HF Energy-152.615630
Nuclear repulsion energy72.456414
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 MP2/3-21G
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' 3173 3029 18.39      
2 A' 3099 2958 9.28      
3 A' 3057 2918 19.32      
4 A' 1602 1529 6.55      
5 A' 1546 1475 5.10      
6 A' 1495 1427 7.97      
7 A' 1418 1353 4.38      
8 A' 1140 1088 5.56      
9 A' 1018 972 14.95      
10 A' 864 825 0.26      
11 A' 394 376 5.50      
12 A" 3182 3037 20.00      
13 A" 3093 2952 6.33      
14 A" 1593 1521 2.96      
15 A" 1330 1270 1.37      
16 A" 932 889 0.03      
17 A" 272 259 7.59      
18 A" 375i 358i 38.99      

Unscaled Zero Point Vibrational Energy (zpe) 14415.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 13759.4 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 MP2/3-21G
ABC
1.22541 0.30829 0.27143

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.094 -0.531 0.000
C2 0.000 0.551 0.000
O3 -1.348 -0.015 0.000
H4 2.087 -0.071 0.000
H5 0.994 -1.162 0.888
H6 0.994 -1.162 -0.888
H7 0.074 1.198 0.884
H8 0.074 1.198 -0.884

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.53892.49651.09461.09351.09352.19442.1944
C21.53891.46232.17802.17032.17031.09861.0986
O32.49651.46233.43612.75532.75532.06802.0680
H41.09462.17803.43611.78111.78112.53952.5395
H51.09352.17032.75531.78111.77572.53343.0918
H61.09352.17032.75531.78111.77573.09182.5334
H72.19441.09862.06802.53952.53343.09181.7689
H82.19441.09862.06802.53953.09182.53341.7689

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 112.545 C1 C2 H7 111.521
C1 C2 H8 111.521 C2 C1 H4 110.458
C2 C1 H5 109.913 C2 C1 H6 109.913
O3 C2 H7 106.847 O3 C2 H8 106.847
H4 C1 H5 108.977 H4 C1 H6 108.977
H5 C1 H6 108.566 H7 C2 H8 107.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability