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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-154.016293
Energy at 298.15K 
HF Energy-153.502387
Nuclear repulsion energy74.142951
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/6-311G**
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' 3182 3018 19.47      
2 A' 3090 2931 11.92      
3 A' 3023 2867 21.80      
4 A' 1518 1440 5.82      
5 A' 1444 1369 27.62      
6 A' 1423 1350 10.26      
7 A' 1398 1326 1.96      
8 A' 1127 1069 8.90      
9 A' 1103 1047 13.64      
10 A' 916 868 0.16      
11 A' 436 413 6.14      
12 A" 3192 3028 19.46      
13 A" 3061 2904 8.31      
14 A" 1508 1430 4.70      
15 A" 1282 1216 0.43      
16 A" 875 830 0.02      
17 A" 266 252 4.22      
18 A" 411i 390i 31.73      

Unscaled Zero Point Vibrational Energy (zpe) 14215.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 13484.5 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=FULL/6-311G**
ABC
1.30537 0.32106 0.28483

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.048 -0.581 0.000
C2 0.000 0.522 0.000
O3 -1.303 0.070 0.000
H4 2.057 -0.160 0.000
H5 0.932 -1.209 0.885
H6 0.932 -1.209 -0.885
H7 0.108 1.185 0.873
H8 0.108 1.185 -0.873

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.52112.43911.09371.09201.09202.18242.1824
C21.52111.37892.16722.15632.15631.10161.1016
O32.43911.37893.36792.72312.72311.99851.9985
H41.09372.16723.36791.77521.77522.52412.5241
H51.09202.15632.72311.77521.77062.53203.0828
H61.09202.15632.72311.77521.77063.08282.5320
H72.18241.10161.99852.52412.53203.08281.7467
H82.18241.10161.99852.52413.08282.53201.7467

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 114.414 C1 C2 H7 111.643
C1 C2 H8 111.643 C2 C1 H4 110.902
C2 C1 H5 110.139 C2 C1 H6 110.139
O3 C2 H7 106.818 O3 C2 H8 106.818
H4 C1 H5 108.631 H4 C1 H6 108.631
H5 C1 H6 108.336 H7 C2 H8 104.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability