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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-152.886225
Energy at 298.15K 
HF Energy-152.615650
Nuclear repulsion energy72.468443
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/3-21G
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 3030 18.29      
2 A' 3099 2959 9.25      
3 A' 3058 2919 19.25      
4 A' 1602 1530 6.57      
5 A' 1546 1476 5.14      
6 A' 1495 1427 8.01      
7 A' 1418 1354 4.37      
8 A' 1140 1089 5.56      
9 A' 1018 972 14.94      
10 A' 864 825 0.26      
11 A' 394 377 5.50      
12 A" 3182 3038 19.88      
13 A" 3093 2953 6.28      
14 A" 1593 1521 2.98      
15 A" 1330 1270 1.38      
16 A" 932 890 0.03      
17 A" 272 260 7.59      
18 A" 376i 359i 39.14      

Unscaled Zero Point Vibrational Energy (zpe) 14416.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13765.1 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/3-21G
ABC
1.22579 0.30841 0.27153

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.094 -0.531 0.000
C2 0.000 0.551 0.000
O3 -1.348 -0.015 0.000
H4 2.087 -0.071 0.000
H5 0.994 -1.162 0.888
H6 0.994 -1.162 -0.888
H7 0.074 1.198 0.884
H8 0.074 1.198 -0.884

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.53862.49601.09441.09341.09342.19412.1941
C21.53861.46212.17782.17002.17001.09851.0985
O32.49601.46213.43562.75482.75482.06772.0677
H41.09442.17783.43561.78081.78082.53922.5392
H51.09342.17002.75481.78081.77542.53313.0914
H61.09342.17002.75481.78081.77543.09142.5331
H72.19411.09852.06772.53922.53313.09141.7686
H82.19411.09852.06772.53923.09142.53311.7686

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 112.545 C1 C2 H7 111.522
C1 C2 H8 111.522 C2 C1 H4 110.465
C2 C1 H5 109.914 C2 C1 H6 109.914
O3 C2 H7 106.850 O3 C2 H8 106.850
H4 C1 H5 108.973 H4 C1 H6 108.973
H5 C1 H6 108.563 H7 C2 H8 107.232
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability