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

using model chemistry: MP2=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-153.909187
Energy at 298.15K 
HF Energy-153.468738
Nuclear repulsion energy74.128625
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3238 3025 18.61      
2 A' 3140 2934 10.85      
3 A' 3071 2870 20.17      
4 A' 1561 1459 4.34      
5 A' 1486 1388 20.42      
6 A' 1465 1369 6.73      
7 A' 1419 1326 5.94      
8 A' 1145 1070 7.79      
9 A' 1106 1034 13.30      
10 A' 926 865 0.20      
11 A' 436 407 6.01      
12 A" 3250 3037 18.34      
13 A" 3119 2914 8.62      
14 A" 1551 1450 2.73      
15 A" 1304 1218 0.56      
16 A" 885 827 0.02      
17 A" 269 251 4.16      
18 A" 399i 373i 33.82      

Unscaled Zero Point Vibrational Energy (zpe) 14485.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 13535.5 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/6-31G**
ABC
1.30225 0.32114 0.28457

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.053 -0.567 0.000
C2 0.000 0.525 0.000
O3 -1.307 0.052 0.000
H4 2.054 -0.139 0.000
H5 0.945 -1.194 0.881
H6 0.945 -1.194 -0.881
H7 0.096 1.182 0.872
H8 0.096 1.182 -0.872

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51702.44001.08851.08691.08692.17632.1763
C21.51701.38962.15862.14992.14991.09641.0964
O32.44001.38963.36632.72022.72022.00132.0013
H41.08852.15863.36631.76621.76622.51782.5178
H51.08692.14992.72021.76621.76292.52283.0724
H61.08692.14992.72021.76621.76293.07242.5228
H72.17631.09642.00132.51782.52283.07241.7443
H82.17631.09642.00132.51783.07242.52281.7443

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 114.103 C1 C2 H7 111.756
C1 C2 H8 111.756 C2 C1 H4 110.814
C2 C1 H5 110.217 C2 C1 H6 110.217
O3 C2 H7 106.635 O3 C2 H8 106.635
H4 C1 H5 108.569 H4 C1 H6 108.569
H5 C1 H6 108.390 H7 C2 H8 105.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability