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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-154.060342
Energy at 298.15K 
HF Energy-153.519407
Nuclear repulsion energy74.294585
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/cc-pVTZ
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' 3174 3014 15.49      
2 A' 3084 2928 10.67      
3 A' 3012 2860 17.83      
4 A' 1515 1439 5.32      
5 A' 1433 1361 26.65      
6 A' 1413 1341 9.43      
7 A' 1379 1309 3.05      
8 A' 1119 1062 10.50      
9 A' 1090 1035 11.44      
10 A' 907 862 0.05      
11 A' 430 409 5.54      
12 A" 3185 3024 14.96      
13 A" 3048 2894 4.83      
14 A" 1504 1428 4.55      
15 A" 1274 1209 0.32      
16 A" 862 818 0.01      
17 A" 247 235 3.25      
18 A" 428i 406i 29.34      

Unscaled Zero Point Vibrational Energy (zpe) 14123.8 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 13410.5 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 MP2/cc-pVTZ
ABC
1.31734 0.32144 0.28541

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.047 -0.579 0.000
C2 0.000 0.518 0.000
O3 -1.303 0.070 0.000
H4 2.050 -0.153 0.000
H5 0.938 -1.205 0.882
H6 0.938 -1.205 -0.882
H7 0.106 1.181 0.869
H8 0.106 1.181 -0.869

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51672.43831.08921.08751.08752.17642.1764
C21.51671.37782.15752.15182.15181.09761.0976
O32.43831.37783.36072.72572.72571.99331.9933
H41.08922.15753.36071.76651.76652.51292.5129
H51.08752.15182.72571.76651.76372.52753.0745
H61.08752.15182.72571.76651.76373.07452.5275
H72.17641.09761.99332.51292.52753.07451.7373
H82.17641.09761.99332.51293.07452.52751.7373

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 114.702 C1 C2 H7 111.706
C1 C2 H8 111.706 C2 C1 H4 110.704
C2 C1 H5 110.350 C2 C1 H6 110.350
O3 C2 H7 106.719 O3 C2 H8 106.719
H4 C1 H5 108.498 H4 C1 H6 108.498
H5 C1 H6 108.372 H7 C2 H8 104.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability