CCCBDB calculation results Page

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

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at QCISD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-230.664026
Energy at 298.15K	-230.670135
HF Energy	-229.787739
Nuclear repulsion energy	161.890751

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3141	6.29
2	A	3315	3141	1.80
3	A	3251	3080	7.98
4	A	3226	3056	4.15
5	A	3221	3051	2.57
6	A	3208	3039	4.21
7	A	1741	1650	90.15
8	A	1725	1634	139.30
9	A	1465	1388	1.90
10	A	1446	1370	23.18
11	A	1388	1315	46.88
12	A	1349	1278	3.16
13	A	1269	1203	240.41
14	A	1156	1095	12.53
15	A	1030	976	40.80
16	A	1023	969	2.09
17	A	1011	958	30.99
18	A	904	857	39.55
19	A	896	849	13.62
20	A	877	831	43.73
21	A	754	714	4.52
22	A	735	696	1.19
23	A	593	562	2.54
24	A	457	433	2.96
25	A	296	280	1.60
26	A	200	190	7.95
27	A	93	89	0.61

Unscaled Zero Point Vibrational Energy (zpe) 19972.3 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 18921.8 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/6-31G(2df,p)

A	B	C
0.51435	0.10851	0.09388

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.821	0.052
C2	1.281	-0.485	-0.009
C3	-0.920	0.194	0.330
C4	1.802	0.733	-0.148
C5	-2.130	0.235	-0.214
H6	1.892	-1.377	0.058
H7	-0.563	0.911	1.064
H8	2.877	0.839	-0.174
H9	1.201	1.625	-0.258
H10	-2.829	1.003	0.087
H11	-2.443	-0.496	-0.947

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3649	1.3713	2.4184	2.3564	2.0111	2.0729	3.3644	2.7602	3.3320	2.6218
C2	1.3649		2.3277	1.3322	3.4924	1.0831	2.5497	2.0805	2.1263	4.3721	3.8403
C3	1.3713	2.3277		2.8147	1.3282	3.2322	1.0857	3.8834	2.6242	2.0879	2.1046
C4	2.4184	1.3322	2.8147		3.9638	2.1219	2.6635	1.0808	1.0810	4.6446	4.4907
C5	2.3564	3.4924	1.3282	3.9638		4.3419	2.1321	5.0435	3.6094	1.0809	1.0818
H6	2.0111	1.0831	3.2322	2.1219	4.3419		3.5036	2.4362	3.0965	5.2871	4.5362
H7	2.0729	2.5497	1.0857	2.6635	2.1321	3.5036		3.6569	2.3173	2.4691	3.0916
H8	3.3644	2.0805	3.8834	1.0808	5.0435	2.4362	3.6569		1.8530	5.7143	5.5392
H9	2.7602	2.1263	2.6242	1.0810	3.6094	3.0965	2.3173	1.8530		4.0922	4.2722
H10	3.3320	4.3721	2.0879	4.6446	1.0809	5.2871	2.4691	5.7143	4.0922		1.8619
H11	2.6218	3.8403	2.1046	4.4907	1.0818	4.5362	3.0916	5.5392	4.2722	1.8619

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	127.445	O1	C2	H6	109.948
O1	C3	C5	121.585	O1	C3	H7	114.555
C2	O1	C3	116.574	C2	C4	H8	118.767
C2	C4	H9	123.216	C3	C5	H10	119.803
C3	C5	H11	121.353	C4	C2	H6	122.601
C5	C3	H7	123.764	H8	C4	H9	118.004
H10	C5	H11	118.837