CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-231.124343
Energy at 298.15K	-231.130016
Nuclear repulsion energy	157.666194

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3177	7.43
2	A₁	3106	3089	0.09
3	A₁	3069	3052	31.93
4	A₁	1683	1673	4.48
5	A₁	1402	1395	0.08
6	A₁	1327	1320	5.45
7	A₁	1167	1160	14.00
8	A₁	835	831	3.53
9	A₁	510	507	0.51
10	A₁	226	225	0.01
11	A₂	941	936	0.00
12	A₂	808	803	0.00
13	A₂	700	696	0.00
14	A₂	122	121	0.00
15	B₁	949	944	34.11
16	B₁	811	806	73.69
17	B₁	665	661	5.21
18	B₁	90	89	0.89
19	B₂	3195	3177	1.52
20	B₂	3105	3088	0.36
21	B₂	3063	3046	4.49
22	B₂	1630	1621	376.77
23	B₂	1389	1381	50.17
24	B₂	1302	1295	11.43
25	B₂	1173	1166	368.64
26	B₂	1004	999	9.17
27	B₂	474	471	8.05

Unscaled Zero Point Vibrational Energy (zpe) 18969.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18864.7 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 BLYP/6-31G(2df,p)

A	B	C
1.15836	0.08238	0.07691

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.335
C2	1.181	-0.374
C3	-1.181	-0.374
C4	2.372	0.235
C5	-2.372	0.235
H6	1.063	-1.463
H7	-1.063	-1.463
H8	3.281	-0.362
H9	2.461	1.320
H10	-3.281	-0.362
H11	-2.461	1.320

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3772	1.3772	2.3737	2.3737	2.0884	2.0884	3.3545	2.6511	3.3545	2.6511
C2	1.3772		2.3615	1.3375	3.6042	1.0952	2.4938	2.1007	2.1238	4.4622	4.0168
C3	1.3772	2.3615		3.6042	1.3375	2.4938	1.0952	4.4622	4.0168	2.1007	2.1238
C4	2.3737	1.3375	3.6042		4.7432	2.1437	3.8312	1.0879	1.0891	5.6844	4.9531
C5	2.3737	3.6042	1.3375	4.7432		3.8312	2.1437	5.6844	4.9531	1.0879	1.0891
H6	2.0884	1.0952	2.4938	2.1437	3.8312		2.1257	2.4769	3.1147	4.4817	4.4905
H7	2.0884	2.4938	1.0952	3.8312	2.1437	2.1257		4.4817	4.4905	2.4769	3.1147
H8	3.3545	2.1007	4.4622	1.0879	5.6844	2.4769	4.4817		1.8713	6.5628	5.9838
H9	2.6511	2.1238	4.0168	1.0891	4.9531	3.1147	4.4905	1.8713		5.9838	4.9222
H10	3.3545	4.4622	2.1007	5.6844	1.0879	4.4817	2.4769	6.5628	5.9838		1.8713
H11	2.6511	4.0168	2.1238	4.9531	1.0891	4.4905	3.1147	5.9838	4.9222	1.8713

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	121.935	O1	C2	H6	114.799
O1	C3	C5	121.935	O1	C3	H7	114.799
C2	O1	C3	118.039	C2	C4	H8	119.666
C2	C4	H9	121.798	C3	C5	H10	119.666
C3	C5	H11	121.798	C4	C2	H6	123.266
C5	C3	H7	123.266	H8	C4	H9	118.536
H10	C5	H11	118.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.125
2	C	0.139
3	C	0.139
4	C	-0.361
5	C	-0.361
6	H	0.086
7	H	0.086
8	H	0.101
9	H	0.097
10	H	0.101
11	H	0.097

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.142	1.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.888	0.000	0.000
y	0.000	-28.014	0.000
z	0.000	0.000	-27.643

Traceless
	x	y	z
x	-5.059	0.000	0.000
y	0.000	2.252	0.000
z	0.000	0.000	2.807

Polar
3z²-r²	5.615
x²-y²	-4.874
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.437	0.000	0.000
y	0.000	13.212	0.000
z	0.000	0.000	6.601

<r²> (average value of r²) Å²

<r²>	149.835
(<r²>)^1/2	12.241

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-231.123604
Energy at 298.15K	-231.129532
HF Energy	-231.123604
Nuclear repulsion energy	160.060530

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3173	6.70
2	A	3189	3171	7.24
3	A	3120	3103	8.28
4	A	3104	3086	5.25
5	A	3102	3085	1.06
6	A	3081	3064	10.97
7	A	1652	1643	85.43
8	A	1630	1621	149.71
9	A	1405	1397	1.08
10	A	1387	1380	15.23
11	A	1335	1327	43.48
12	A	1297	1290	4.19
13	A	1191	1185	247.51
14	A	1102	1096	10.11
15	A	983	978	47.77
16	A	973	967	4.04
17	A	957	952	27.74
18	A	845	841	20.17
19	A	831	826	25.50
20	A	810	805	38.73
21	A	713	709	3.90
22	A	697	693	2.06
23	A	577	574	2.65
24	A	438	435	1.86
25	A	272	270	1.12
26	A	208	207	7.68
27	A	97	96	0.15

Unscaled Zero Point Vibrational Energy (zpe) 19092.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18987.0 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 BLYP/6-31G(2df,p)

A	B	C
0.54339	0.10311	0.08972

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.051	-0.789	0.044
C2	1.297	-0.498	0.013
C3	-0.940	0.242	0.282
C4	1.877	0.699	-0.148
C5	-2.193	0.210	-0.184
H6	1.865	-1.424	0.124
H7	-0.547	1.037	0.923
H8	2.964	0.765	-0.140
H9	1.317	1.619	-0.307
H10	-2.894	0.996	0.090
H11	-2.544	-0.597	-0.826

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3789	1.3831	2.4431	2.3747	2.0195	2.0866	3.3966	2.7915	3.3577	2.6478
C2	1.3789		2.3720	1.3404	3.5661	1.0915	2.5659	2.0972	2.1412	4.4499	3.9326
C3	1.3831	2.3720		2.8864	1.3367	3.2667	1.0939	3.9615	2.7086	2.1026	2.1224
C4	2.4431	1.3404	2.8864		4.0991	2.1403	2.6711	1.0887	1.0884	4.7862	4.6568
C5	2.3747	3.5661	1.3367	4.0991		4.3850	2.1491	5.1864	3.7837	1.0885	1.0895
H6	2.0195	1.0915	3.2667	2.1403	4.3850		3.5368	2.4633	3.1213	5.3389	4.5853
H7	2.0866	2.5659	1.0939	2.6711	2.1491	3.5368		3.6778	2.3073	2.4909	3.1174
H8	3.3966	2.0972	3.9615	1.0887	5.1864	2.4633	3.6778		1.8624	5.8668	5.7151
H9	2.7915	2.1412	2.7086	1.0884	3.7837	3.1213	2.3073	1.8624		4.2753	4.4818
H10	3.3577	4.4499	2.1026	4.7862	1.0885	5.3389	2.4909	5.8668	4.2753		1.8708
H11	2.6478	3.9326	2.1224	4.6568	1.0895	4.5853	3.1174	5.7151	4.4818	1.8708

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	127.901	O1	C2	H6	109.113
O1	C3	C5	121.635	O1	C3	H7	114.274
C2	O1	C3	118.362	C2	C4	H8	119.033
C2	C4	H9	123.339	C3	C5	H10	119.876
C3	C5	H11	121.713	C4	C2	H6	122.977
C5	C3	H7	123.996	H8	C4	H9	117.618
H10	C5	H11	118.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.143
2	C	0.127
3	C	0.130
4	C	-0.357
5	C	-0.341
6	H	0.095
7	H	0.094
8	H	0.100
9	H	0.095
10	H	0.102
11	H	0.097

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.303	0.536	0.251	0.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.477	-1.433	0.447
y	-1.433	-29.201	0.779
z	0.447	0.779	-31.806

Traceless
	x	y	z
x	3.026	-1.433	0.447
y	-1.433	0.441	0.779
z	0.447	0.779	-3.467

Polar
3z²-r²	-6.934
x²-y²	1.724
xy	-1.433
xz	0.447
yz	0.779

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.290	0.297	0.505
y	0.297	6.661	0.241
z	0.505	0.241	4.125

<r²> (average value of r²) Å²

<r²>	133.149
(<r²>)^1/2	11.539

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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