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: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-227.134478
Energy at 298.15K-227.140203
HF Energy-226.846105
Nuclear repulsion energy160.533597
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/STO-3G
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 3638 3172 0.08      
2 A 3499 3051 0.30      
3 A 3475 3030 19.14      
4 A 1802 1571 17.19      
5 A 1597 1392 0.19      
6 A 1432 1249 0.54      
7 A 1228 1071 0.00      
8 A 1100 959 3.38      
9 A 932 813 10.83      
10 A 921 803 0.47      
11 A 759 662 0.88      
12 A 653 570 4.79      
13 A 268 233 0.12      
14 A 159 139 0.65      
15 B 3636 3171 0.73      
16 B 3498 3050 0.87      
17 B 3472 3027 19.35      
18 B 1795 1565 77.50      
19 B 1570 1369 52.01      
20 B 1438 1254 0.19      
21 B 1299 1133 102.36      
22 B 1091 951 9.72      
23 B 1041 907 5.79      
24 B 915 798 29.73      
25 B 694 606 0.67      
26 B 439 383 2.99      
27 B 117 102 3.97      

Unscaled Zero Point Vibrational Energy (zpe) 21234.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 18514.5 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 MP2/STO-3G
ABC
0.30444 0.14354 0.10425

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

Point Group is C2

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-227.137858
Energy at 298.15K-227.143604
HF Energy-226.850198
Nuclear repulsion energy157.915091
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/STO-3G
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 3636 3170 0.10      
2 A 3635 3169 0.27      
3 A 3506 3057 0.15      
4 A 3488 3041 0.84      
5 A 3475 3030 25.63      
6 A 3464 3020 28.77      
7 A 1811 1579 116.40      
8 A 1799 1568 7.68      
9 A 1597 1393 10.58      
10 A 1575 1373 47.55      
11 A 1435 1251 2.68      
12 A 1416 1235 11.66      
13 A 1325 1155 105.05      
14 A 1194 1041 4.39      
15 A 1097 957 11.59      
16 A 1087 948 16.08      
17 A 1076 938 9.03      
18 A 932 813 3.10      
19 A 922 804 16.32      
20 A 903 787 20.61      
21 A 746 651 0.91      
22 A 706 615 1.42      
23 A 613 535 1.04      
24 A 449 391 0.94      
25 A 307 267 1.23      
26 A 186 162 4.71      
27 A 87 76 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 21232.4 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 18512.6 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/STO-3G
ABC
0.50448 0.10301 0.08820

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.061 -0.858 0.049
C2 1.309 -0.497 0.010
C3 -0.925 0.253 0.268
C4 1.869 0.726 -0.142
C5 -2.202 0.230 -0.176
H6 1.936 -1.404 0.088
H7 -0.530 1.088 0.876
H8 2.961 0.815 -0.160
H9 1.286 1.646 -0.255
H10 -2.887 1.049 0.068
H11 -2.584 -0.607 -0.772

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41741.42432.50452.41152.07052.16573.46042.85883.40942.6652
C21.41742.37041.35393.58981.10512.57722.11632.15884.47243.9726
C31.42432.37042.86341.35193.31071.10583.94942.66422.12712.1391
C42.50451.35392.86344.10132.14342.63101.09531.09474.77224.6914
C52.41153.58981.35194.10134.45602.15385.19573.76461.09581.0966
H62.07051.10513.31072.14344.45603.59272.45663.13655.41104.6695
H72.16572.57721.10582.63102.15383.59273.65112.21022.49273.1325
H83.46042.11633.94941.09535.19572.45663.65111.87225.85735.7573
H92.85882.15882.66421.09473.76463.13652.21021.87224.22774.5075
H103.40944.47242.12714.77221.09585.41102.49275.85734.22771.8817
H112.66523.97262.13914.69141.09664.66953.13255.75734.50751.8817

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 129.289 O1 C2 H6 109.712
O1 C3 C5 120.575 O1 C3 H7 117.174
C2 O1 C3 113.059 C2 C4 H8 119.175
C2 C4 H9 123.331 C3 C5 H10 120.331
C3 C5 H11 121.420 C4 C2 H6 120.963
C5 C3 H7 122.088 H8 C4 H9 117.493
H10 C5 H11 118.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability