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

using model chemistry: MP2=FULL/cc-pVQZ

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=FULL/cc-pVQZ
 hartrees
Energy at 0K-154.196883
Energy at 298.15K 
HF Energy-153.530505
Nuclear repulsion energy74.611467
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=FULL/cc-pVQZ
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' 3188 3052 13.48      
2 A' 3097 2964 9.86      
3 A' 3021 2892 15.18      
4 A' 1520 1455 5.85      
5 A' 1437 1375 28.78      
6 A' 1418 1357 10.14      
7 A' 1382 1323 2.96      
8 A' 1126 1078 10.17      
9 A' 1093 1046 11.14      
10 A' 913 874 0.02      
11 A' 435 416 5.64      
12 A" 3200 3063 14.27      
13 A" 3058 2927 3.47      
14 A" 1509 1444 6.82      
15 A" 1277 1223 0.44      
16 A" 876 839 0.20      
17 A" 248 237 3.07      
18 A" 434i 415i 27.25      

Unscaled Zero Point Vibrational Energy (zpe) 14182.7 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 13574.3 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=FULL/cc-pVQZ
ABC
1.32973 0.32413 0.28790

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.043 -0.577 0.000
C2 0.000 0.515 0.000
O3 -1.297 0.072 0.000
H4 2.042 -0.153 0.000
H5 0.934 -1.202 0.879
H6 0.934 -1.202 -0.879
H7 0.105 1.177 0.865
H8 0.105 1.177 -0.865

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.50992.42801.08551.08381.08382.16912.1691
C21.50991.37072.14822.14302.14301.09451.0945
O32.42801.37073.34642.71532.71531.98401.9840
H41.08552.14823.34641.76051.76052.50372.5037
H51.08382.14302.71531.76051.75822.51923.0640
H61.08382.14302.71531.76051.75823.06402.5192
H72.16911.09451.98402.50372.51923.06401.7302
H82.16911.09451.98402.50373.06402.51921.7302

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 114.804 C1 C2 H7 111.800
C1 C2 H8 111.800 C2 C1 H4 110.666
C2 C1 H5 110.348 C2 C1 H6 110.348
O3 C2 H7 106.645 O3 C2 H8 106.645
H4 C1 H5 108.500 H4 C1 H6 108.500
H5 C1 H6 108.411 H7 C2 H8 104.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability