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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-153.978419
Energy at 298.15K 
HF Energy-153.494830
Nuclear repulsion energy74.169819
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' 3180 3011 19.98      
2 A' 3089 2926 12.40      
3 A' 3020 2860 22.64      
4 A' 1538 1457 8.65      
5 A' 1467 1389 25.72      
6 A' 1448 1372 17.48      
7 A' 1411 1336 2.14      
8 A' 1135 1075 7.60      
9 A' 1103 1045 16.59      
10 A' 918 870 0.06      
11 A' 438 415 6.39      
12 A" 3191 3022 19.71      
13 A" 3060 2898 7.67      
14 A" 1529 1448 6.81      
15 A" 1293 1225 0.52      
16 A" 888 841 0.00      
17 A" 271 256 6.99      
18 A" 257i 244i 24.34      

Unscaled Zero Point Vibrational Energy (zpe) 14359.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 13600.2 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
1.30648 0.32130 0.28503

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 -0.578 0.000
C2 0.000 0.522 0.000
O3 -1.302 0.068 0.000
H4 2.058 -0.161 0.000
H5 0.934 -1.208 0.884
H6 0.934 -1.208 -0.884
H7 0.102 1.185 0.874
H8 0.102 1.185 -0.874

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51992.43771.09301.09121.09122.18362.1836
C21.51991.37922.16872.15562.15561.10121.1012
O32.43771.37923.36832.72212.72211.99531.9953
H41.09302.16873.36831.77251.77252.53032.5303
H51.09122.15562.72211.77251.76802.53323.0832
H61.09122.15562.72211.77251.76803.08322.5332
H72.18361.10121.99532.53032.53323.08321.7472
H82.18361.10121.99532.53033.08322.53321.7472

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 114.377 C1 C2 H7 111.841
C1 C2 H8 111.841 C2 C1 H4 111.143
C2 C1 H5 110.210 C2 C1 H6 110.210
O3 C2 H7 106.579 O3 C2 H8 106.579
H4 C1 H5 108.492 H4 C1 H6 108.492
H5 C1 H6 108.216 H7 C2 H8 104.999
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability