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All results from a given calculation for CH2CHOCHCH2 (Vinyl ether)

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at QCISD/3-21G*
Rotational Constants (cm-1) from geometry optimized at QCISD/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-229.006251
Energy at 298.15K-229.012204
HF Energy-228.484609
Nuclear repulsion energy158.581964
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 QCISD/3-21G*
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 3241 3115 7.49      
2 A 3239 3113 10.31      
3 A 3192 3068 9.03      
4 A 3160 3037 3.62      
5 A 3155 3033 1.42      
6 A 3136 3014 7.72      
7 A 1696 1630 69.80      
8 A 1680 1615 70.75      
9 A 1499 1441 5.42      
10 A 1481 1424 16.24      
11 A 1385 1332 7.05      
12 A 1360 1307 2.28      
13 A 1222 1174 200.13      
14 A 1138 1093 8.27      
15 A 1011 971 77.77      
16 A 999 961 4.69      
17 A 991 952 38.66      
18 A 906 871 68.71      
19 A 900 865 47.93      
20 A 837 805 10.57      
21 A 740 712 2.18      
22 A 709 681 0.84      
23 A 581 559 3.25      
24 A 446 429 3.88      
25 A 276 265 2.29      
26 A 180 173 9.49      
27 A 77 74 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 19618.6 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 18855.5 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 QCISD/3-21G*
ABC
0.48986 0.10380 0.09016

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.039 -0.844 0.056
C2 1.329 -0.485 -0.017
C3 -0.965 0.194 0.360
C4 1.834 0.750 -0.148
C5 -2.162 0.242 -0.235
H6 1.942 -1.381 0.043
H7 -0.640 0.891 1.134
H8 2.911 0.889 -0.186
H9 1.215 1.639 -0.245
H10 -2.896 0.989 0.057
H11 -2.433 -0.472 -1.009

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41621.42352.46802.40202.05282.12923.43012.79803.39402.6464
C21.41622.42141.34073.57211.08702.66342.10232.13904.47473.8905
C31.42352.42142.89831.33753.32101.09103.97532.68442.11012.1149
C42.46801.34072.89834.02882.14162.79001.08671.08744.73994.5211
C52.40203.57211.33754.02884.42182.14715.11423.65441.08711.0873
H62.05281.08703.32102.14164.42183.60802.47793.11885.38694.5909
H72.12922.66341.09102.79002.14713.60803.78852.42962.50133.1086
H83.43012.10233.97531.08675.11422.47793.78851.85545.81265.5757
H92.79802.13902.68441.08743.65443.11882.42961.85544.17264.2833
H103.39404.47472.11014.73991.08715.38692.50135.81264.17261.8665
H112.64643.89052.11494.52111.08734.59093.10865.57574.28331.8665

picture of Vinyl ether state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C4 127.053 O1 C2 H6 109.478
O1 C3 C5 120.875 O1 C3 H7 115.087
C2 O1 C3 117.010 C2 C4 H8 119.641
C2 C4 H9 123.179 C3 C5 H10 120.632
C3 C5 H11 121.082 C4 C2 H6 123.468
C5 C3 H7 123.966 H8 C4 H9 117.163
H10 C5 H11 118.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability