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

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-230.582692
Energy at 298.15K-230.588684
HF Energy-229.777622
Nuclear repulsion energy160.330205
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 MP4=FULL/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 3300 3185        
2 A 3298 3183        
3 A 3229 3116        
4 A 3196 3085        
5 A 3194 3082        
6 A 3174 3063        
7 A 1701 1641        
8 A 1683 1624        
9 A 1432 1382        
10 A 1414 1364        
11 A 1349 1302        
12 A 1311 1265        
13 A 1236 1193        
14 A 1130 1091        
15 A 1003 968        
16 A 981 947        
17 A 968 934        
18 A 882 851        
19 A 844 815        
20 A 820 792        
21 A 729 704        
22 A 707 683        
23 A 578 558        
24 A 449 433        
25 A 290 280        
26 A 201 194        
27 A 86 83        

Unscaled Zero Point Vibrational Energy (zpe) 19591.7 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 18908.0 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 MP4=FULL/cc-pVDZ
ABC
0.49686 0.10724 0.09253

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.042 -0.837 0.055
C2 1.289 -0.492 -0.012
C3 -0.920 0.192 0.338
C4 1.809 0.748 -0.149
C5 -2.145 0.242 -0.220
H6 1.913 -1.391 0.045
H7 -0.562 0.914 1.087
H8 2.897 0.858 -0.181
H9 1.191 1.645 -0.255
H10 -2.850 1.018 0.091
H11 -2.454 -0.496 -0.968

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37611.38232.44462.37952.03142.09763.40002.78773.36552.6421
C21.37612.33911.35163.51741.09552.57142.10602.15284.40673.8628
C31.38232.33912.82711.34653.25851.09973.90902.62982.11322.1283
C42.44461.35162.82713.98622.15032.67871.09391.09424.67234.5150
C52.37953.51741.34653.98624.38172.15945.07883.61841.09381.0947
H62.03141.09553.25852.15034.38173.53892.46503.13475.33724.5709
H72.09762.57141.09972.67872.15943.53893.68432.32512.49673.1280
H83.40002.10603.90901.09395.07882.46503.68431.88015.75485.5746
H92.78772.15282.62981.09423.61843.13472.32511.88014.10304.2860
H103.36554.40672.11324.67231.09385.33722.49675.75484.10301.8893
H112.64213.86282.12834.51501.09474.57093.12805.57464.28601.8893

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 127.334 O1 C2 H6 110.033
O1 C3 C5 121.373 O1 C3 H7 114.893
C2 O1 C3 115.991 C2 C4 H8 118.526
C2 C4 H9 122.989 C3 C5 H10 119.624
C3 C5 H11 120.994 C4 C2 H6 122.626
C5 C3 H7 123.635 H8 C4 H9 118.465
H10 C5 H11 119.372
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability