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

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 no C2V 1A1
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-230.511263
Energy at 298.15K-230.516948
HF Energy-229.770065
Nuclear repulsion energy158.691115
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 A1 3389 3166 4.04      
2 A1 3280 3065 2.22      
3 A1 3250 3036 23.62      
4 A1 1771 1655 2.49      
5 A1 1479 1382 0.14      
6 A1 1391 1299 4.28      
7 A1 1230 1150 19.45      
8 A1 880 823 3.69      
9 A1 526 491 0.56      
10 A1 234 219 0.00      
11 A2 974 910 0.00      
12 A2 825 770 0.00      
13 A2 723 675 0.00      
14 A2 87 81 0.00      
15 B1 984 920 50.01      
16 B1 827 773 95.08      
17 B1 688 643 1.14      
18 B1 66 61 1.89      
19 B2 3389 3166 1.36      
20 B2 3279 3064 0.17      
21 B2 3244 3031 8.47      
22 B2 1729 1615 358.53      
23 B2 1469 1373 75.41      
24 B2 1361 1272 7.00      
25 B2 1246 1164 394.55      
26 B2 1049 980 7.33      
27 B2 488 456 5.86      

Unscaled Zero Point Vibrational Energy (zpe) 19927.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 18620.7 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
1.15988 0.08371 0.07808

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.338
C2 0.000 1.171 -0.377
C3 0.000 -1.171 -0.377
C4 0.000 2.354 0.235
C5 0.000 -2.354 0.235
H6 0.000 1.060 -1.455
H7 0.000 -1.060 -1.455
H8 0.000 3.255 -0.354
H9 0.000 2.425 1.310
H10 0.000 -3.255 -0.354
H11 0.000 -2.425 1.310

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37231.37232.35632.35632.08342.08343.32792.61243.32792.6124
C21.37232.34181.33203.57771.08372.47762.08442.10224.42623.9721
C31.37232.34183.57771.33202.47761.08374.42623.97212.08442.1022
C42.35631.33203.57774.70802.12853.80931.07621.07755.64004.8985
C52.35633.57771.33204.70803.80932.12855.64004.89851.07621.0775
H62.08341.08372.47762.12853.80932.11982.45623.08374.45354.4486
H72.08342.47761.08373.80932.12852.11984.45354.44862.45623.0837
H83.32792.08444.42621.07625.64002.45624.45351.85906.51045.9188
H92.61242.10223.97211.07754.89853.08374.44861.85905.91884.8501
H103.32794.42622.08445.64001.07624.45352.45626.51045.91881.8590
H112.61243.97212.10224.89851.07754.44863.08375.91884.85011.8590

picture of Vinyl ether state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C4 121.217 O1 C2 H6 115.553
O1 C3 C5 121.217 O1 C3 H7 115.553
C2 O1 C3 117.135 C2 C4 H8 119.515
C2 C4 H9 121.132 C3 C5 H10 119.515
C3 C5 H11 121.132 C4 C2 H6 123.230
C5 C3 H7 123.230 H8 C4 H9 119.353
H10 C5 H11 119.353
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-230.512684
Energy at 298.15K-230.518766
HF Energy-229.770430
Nuclear repulsion energy161.586069
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 3384 3162 3.81      
2 A 3383 3161 5.00      
3 A 3300 3084 11.05      
4 A 3277 3062 2.56      
5 A 3275 3060 2.34      
6 A 3250 3036 9.84      
7 A 1744 1630 85.69      
8 A 1726 1613 122.75      
9 A 1484 1386 2.28      
10 A 1465 1369 27.73      
11 A 1391 1300 37.64      
12 A 1357 1268 3.55      
13 A 1272 1189 251.40      
14 A 1158 1082 13.26      
15 A 1031 963 39.99      
16 A 1013 947 5.69      
17 A 998 933 37.38      
18 A 898 839 13.93      
19 A 860 804 46.54      
20 A 844 788 45.75      
21 A 749 700 3.13      
22 A 730 682 0.72      
23 A 590 552 2.66      
24 A 458 428 3.03      
25 A 297 277 1.80      
26 A 205 192 8.70      
27 A 95 89 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 20116.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 18796.7 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
0.51149 0.10822 0.09358

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.041 -0.824 0.047
C2 1.288 -0.488 -0.007
C3 -0.920 0.199 0.332
C4 1.801 0.737 -0.149
C5 -2.134 0.234 -0.213
H6 1.899 -1.376 0.070
H7 -0.565 0.912 1.066
H8 2.872 0.851 -0.165
H9 1.192 1.616 -0.274
H10 -2.834 0.994 0.090
H11 -2.437 -0.496 -0.946

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37201.37802.42252.35972.01722.07973.36692.75253.33292.6139
C21.37202.33751.33603.50401.08002.55862.08032.12374.38203.8414
C31.37802.33752.81541.33143.23951.08353.87972.61472.08692.1013
C42.42251.33602.81543.96802.12642.66561.07681.07714.64864.4850
C52.35973.50401.33143.96804.35192.13525.04423.60221.07691.0777
H62.01721.08003.23952.12644.35193.50662.44183.09375.29344.5391
H72.07972.55861.08352.66562.13523.50663.65122.31922.47163.0878
H83.36692.08033.87971.07685.04422.44183.65121.84925.71345.5321
H92.75252.12372.61471.07713.60223.09372.31921.84924.08984.2517
H103.33294.38202.08694.64861.07695.29342.47165.71344.08981.8582
H112.61393.84142.10134.48501.07774.53913.08785.53214.25171.8582

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 126.894 O1 C2 H6 110.138
O1 C3 C5 121.121 O1 C3 H7 114.789
C2 O1 C3 116.417 C2 C4 H8 118.738
C2 C4 H9 122.941 C3 C5 H10 119.741
C3 C5 H11 121.080 C4 C2 H6 122.964
C5 C3 H7 123.980 H8 C4 H9 118.300
H10 C5 H11 119.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability