return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD(T)/cc-pVDZ

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(T)/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-230.572649
Energy at 298.15K-230.578623
HF Energy-229.777273
Nuclear repulsion energy160.203515
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(T)/cc-pVDZ
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 3284 3130        
2 A 3282 3129        
3 A 3218 3067        
4 A 3184 3035        
5 A 3180 3031        
6 A 3165 3016        
7 A 1701 1621        
8 A 1685 1606        
9 A 1431 1364        
10 A 1412 1346        
11 A 1346 1283        
12 A 1310 1248        
13 A 1237 1179        
14 A 1130 1077        
15 A 1003 956        
16 A 976 930        
17 A 962 917        
18 A 882 841        
19 A 842 802        
20 A 818 780        
21 A 725 691        
22 A 702 669        
23 A 578 551        
24 A 448 427        
25 A 290 276        
26 A 196 187        
27 A 85 81        

Unscaled Zero Point Vibrational Energy (zpe) 19534.5 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 18618.3 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(T)/cc-pVDZ
ABC
0.49587 0.10708 0.09243

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.042 -0.837 0.055
C2 1.290 -0.492 -0.012
C3 -0.921 0.192 0.340
C4 1.810 0.748 -0.150
C5 -2.145 0.242 -0.221
H6 1.915 -1.392 0.044
H7 -0.566 0.913 1.092
H8 2.899 0.859 -0.182
H9 1.191 1.647 -0.253
H10 -2.853 1.018 0.089
H11 -2.452 -0.495 -0.972

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37701.38342.44612.38032.03362.10043.40292.78963.36832.6427
C21.37702.34141.35233.51901.09662.57672.10822.15464.41073.8634
C31.38342.34142.83001.34773.26181.10063.91322.63242.11582.1306
C42.44611.35232.83003.98832.15132.68611.09521.09564.67674.5157
C52.38033.51901.34773.98834.38452.16105.08223.62031.09521.0961
H62.03361.09663.26182.15134.38453.54462.46683.13735.34234.5726
H72.10042.57671.10062.68612.16103.54463.69262.33162.49953.1310
H83.40292.10823.91321.09525.08222.46683.69261.88215.76065.5764
H92.78962.15462.63241.09563.62033.13732.33161.88214.10684.2872
H103.36834.41072.11584.67671.09525.34232.49955.76064.10681.8913
H112.64273.86342.13064.51571.09614.57263.13105.57644.28721.8913

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 127.332 O1 C2 H6 110.080
O1 C3 C5 121.277 O1 C3 H7 115.000
C2 O1 C3 116.031 C2 C4 H8 118.563
C2 C4 H9 122.990 C3 C5 H10 119.664
C3 C5 H11 120.998 C4 C2 H6 122.580
C5 C3 H7 123.624 H8 C4 H9 118.431
H10 C5 H11 119.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability