CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-235.510400
Energy at 298.15K	-235.522540
HF Energy	-235.510400
Nuclear repulsion energy	228.910533

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3051	50.30
2	A	3054	3036	4.53
3	A	3048	3030	53.55
4	A	3011	2994	7.18
5	A	2967	2950	0.33
6	A	2947	2929	6.74
7	A	1686	1677	1.44
8	A	1430	1422	7.88
9	A	1418	1409	3.21
10	A	1407	1399	0.34
11	A	1340	1332	0.16
12	A	1284	1277	0.68
13	A	1252	1245	0.07
14	A	1221	1214	0.12
15	A	1049	1043	0.27
16	A	1030	1024	1.33
17	A	1003	998	0.10
18	A	966	960	0.86
19	A	832	827	1.94
20	A	757	753	0.65
21	A	499	496	0.37
22	A	298	297	0.00
23	A	199	198	0.00
24	A	190	189	0.05
25	A	58	57	0.01
26	B	3054	3037	59.63
27	B	3048	3031	5.41
28	B	3043	3026	3.90
29	B	3006	2989	6.96
30	B	2966	2949	73.87
31	B	2946	2929	44.95
32	B	1430	1422	3.20
33	B	1418	1410	8.12
34	B	1399	1391	0.35
35	B	1380	1372	3.16
36	B	1339	1331	1.23
37	B	1266	1258	14.61
38	B	1233	1225	0.53
39	B	1136	1129	0.03
40	B	1052	1045	5.77
41	B	1026	1020	3.67
42	B	890	885	8.83
43	B	786	781	5.26
44	B	732	727	26.04
45	B	555	551	6.52
46	B	346	344	0.76
47	B	235	234	0.03
48	B	48	48	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35173.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34969.3 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.28978	0.04930	0.04699

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.675	0.848
C2	-0.005	-0.675	0.848
C3	-0.005	1.603	-0.338
C4	0.005	-1.603	-0.338
C5	-1.247	2.511	-0.366
C6	1.247	-2.511	-0.366
H7	0.001	1.181	1.831
H8	-0.001	-1.181	1.831
H9	0.064	1.033	-1.287
H10	-0.064	-1.033	-1.287
H11	0.904	2.246	-0.297
H12	-0.904	-2.246	-0.297
H13	-1.207	3.223	-1.216
H14	-2.177	1.914	-0.460
H15	-1.330	3.107	0.567
H16	1.207	-3.223	-1.216
H17	2.177	-1.914	-0.460
H18	1.330	-3.107	0.567

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3506	1.5055	2.5685	2.5322	3.6288	1.1058	2.1006	2.1653	2.7351	2.1412	3.2667	3.4955	2.8294	2.7887	4.5714	3.6232	4.0176
C2	1.3506		2.5685	1.5055	3.6288	2.5322	2.1006	1.1058	2.7351	2.1653	3.2667	2.1412	4.5714	3.6232	4.0176	3.4955	2.8294	2.7887
C3	1.5055	2.5685		3.2067	1.5382	4.3010	2.2097	3.5293	1.1095	2.8028	1.1142	3.9530	2.1996	2.1966	2.1988	5.0530	4.1407	4.9792
C4	2.5685	1.5055	3.2067		4.3010	1.5382	3.5293	2.2097	2.8028	1.1095	3.9530	1.1142	5.0530	4.1407	4.9792	2.1996	2.1966	2.1988
C5	2.5322	3.6288	1.5382	4.3010		5.6075	2.8556	4.4734	2.1800	3.8484	2.1679	4.7703	1.1091	1.1093	1.1103	6.2948	5.5954	6.2513
C6	3.6288	2.5322	4.3010	1.5382	5.6075		4.4734	2.8556	3.8484	2.1800	4.7703	2.1679	6.2948	5.5954	6.2513	1.1091	1.1093	1.1103
H7	1.1058	2.1006	2.2097	3.5293	2.8556	4.4734		2.3617	3.1224	3.8249	2.5454	4.1342	3.8619	3.2450	2.6609	5.4892	4.4227	4.6639
H8	2.1006	1.1058	3.5293	2.2097	4.4734	2.8556	2.3617		3.8249	3.1224	4.1342	2.5454	5.4892	4.4227	4.6639	3.8619	3.2450	2.6609
H9	2.1653	2.7351	1.1095	2.8028	2.1800	3.8484	3.1224	3.8249		2.0703	1.7765	3.5596	2.5331	2.5457	3.1119	4.4073	3.7187	4.7099
H10	2.7351	2.1653	2.8028	1.1095	3.8484	2.1800	3.8249	3.1224	2.0703		3.5596	1.7765	4.4073	3.7187	4.7099	2.5331	2.5457	3.1119
H11	2.1412	3.2667	1.1142	3.9530	2.1679	4.7703	2.5454	4.1342	1.7765	3.5596		4.8422	2.5010	3.1024	2.5450	5.5538	4.3533	5.4394
H12	3.2667	2.1412	3.9530	1.1142	4.7703	2.1679	4.1342	2.5454	3.5596	1.7765	4.8422		5.5538	4.3533	5.4394	2.5010	3.1024	2.5450
H13	3.4955	4.5714	2.1996	5.0530	1.1091	6.2948	3.8619	5.4892	2.5331	4.4073	2.5010	5.5538		1.7954	1.7909	6.8830	6.1972	7.0489
H14	2.8294	3.6232	2.1966	4.1407	1.1093	5.5954	3.2450	4.4227	2.5457	3.7187	3.1024	4.3533	1.7954		1.7881	6.1972	5.7964	6.2098
H15	2.7887	4.0176	2.1988	4.9792	1.1103	6.2513	2.6609	4.6639	3.1119	4.7099	2.5450	5.4394	1.7909	1.7881		7.0489	6.2098	6.7599
H16	4.5714	3.4955	5.0530	2.1996	6.2948	1.1091	5.4892	3.8619	4.4073	2.5331	5.5538	2.5010	6.8830	6.1972	7.0489		1.7954	1.7909
H17	3.6232	2.8294	4.1407	2.1966	5.5954	1.1093	4.4227	3.2450	3.7187	2.5457	4.3533	3.1024	6.1972	5.7964	6.2098	1.7954		1.7881
H18	4.0176	2.7887	4.9792	2.1988	6.2513	1.1103	4.6639	2.6609	4.7099	3.1119	5.4394	2.5450	7.0489	6.2098	6.7599	1.7909	1.7881

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.049	C1	C2	H8	117.201
C1	C3	C5	112.591	C1	C3	H9	110.883
C1	C3	H11	108.716	C2	C1	C3	128.049
C2	C1	H7	117.201	C2	C4	C6	112.591
C2	C4	H10	110.883	C2	C4	H12	108.716
C3	C1	H7	114.738	C3	C5	H13	111.349
C3	C5	H14	111.098	C3	C5	H15	111.214
C4	C2	H8	114.738	C4	C6	H16	111.349
C4	C6	H17	111.098	C4	C6	H18	111.214
C5	C3	H9	109.781	C5	C3	H11	108.580
C6	C4	H10	109.781	C6	C4	H12	108.580
H9	C3	H11	106.044	H10	C4	H12	106.044
H13	C5	H14	108.069	H13	C5	H15	107.595
H14	C5	H15	107.336	H16	C6	H17	108.069
H16	C6	H18	107.595	H17	C6	H18	107.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	C	-0.045
3	C	-0.026
4	C	-0.026
5	C	-0.062
6	C	-0.062
7	H	-0.015
8	H	-0.015
9	H	0.017
10	H	0.017
11	H	0.035
12	H	0.035
13	H	0.026
14	H	0.038
15	H	0.032
16	H	0.026
17	H	0.038
18	H	0.032

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	-0.277	0.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.502	0.458	0.000
y	0.458	-38.484	0.000
z	0.000	0.000	-39.383

Traceless
	x	y	z
x	-2.569	0.458	0.000
y	0.458	1.959	0.000
z	0.000	0.000	0.610

Polar
3z²-r²	1.220
x²-y²	-3.019
xy	0.458
xz	0.000
yz	0.000

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

	x	y	z
x	8.481	-1.175	0.000
y	-1.175	14.091	0.000
z	0.000	0.000	9.597

<r²> (average value of r²) Å²

<r²>	261.314
(<r²>)^1/2	16.165

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)