CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-39.805030
Energy at 298.15K	-39.817731
HF Energy	-39.805030
Nuclear repulsion energy	129.299327

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3000	92.61
2	A	3244	2961	72.62
3	A	3229	2946	47.35
4	A	3214	2933	37.25
5	A	3151	2875	8.85
6	A	3135	2861	0.42
7	A	1838	1677	1.73
8	A	1650	1505	9.86
9	A	1634	1491	0.04
10	A	1634	1491	5.02
11	A	1549	1413	0.06
12	A	1481	1351	0.43
13	A	1414	1290	0.21
14	A	1389	1267	0.47
15	A	1198	1094	0.51
16	A	1170	1068	1.23
17	A	1132	1033	0.41
18	A	1083	988	1.35
19	A	898	819	0.80
20	A	846	772	0.85
21	A	549	501	0.22
22	A	315	287	0.00
23	A	219	200	0.01
24	A	208	190	0.06
25	A	48	43	0.01
26	B	3254	2969	37.18
27	B	3233	2950	129.08
28	B	3224	2942	17.08
29	B	3204	2924	4.87
30	B	3148	2873	73.88
31	B	3134	2860	133.03
32	B	1644	1500	4.94
33	B	1634	1491	7.45
34	B	1631	1489	3.81
35	B	1565	1429	3.41
36	B	1546	1411	4.82
37	B	1463	1335	13.20
38	B	1398	1276	0.10
39	B	1287	1175	0.16
40	B	1200	1095	12.45
41	B	1112	1015	1.49
42	B	977	892	6.68
43	B	886	808	9.98
44	B	826	754	44.22
45	B	606	553	5.38
46	B	386	353	1.23
47	B	242	221	0.05
48	B	45	41	0.14

Unscaled Zero Point Vibrational Energy (zpe) 38580.2 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35204.4 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 HF/CEP-121G

A	B	C
0.29264	0.04890	0.04668

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.671	0.845
C2	-0.003	-0.671	0.845
C3	-0.003	1.615	-0.345
C4	0.003	-1.615	-0.345
C5	-1.253	2.525	-0.359
C6	1.253	-2.525	-0.359
H7	0.002	1.165	1.807
H8	-0.002	-1.165	1.807
H9	0.055	1.067	-1.279
H10	-0.055	-1.067	-1.279
H11	0.887	2.242	-0.298
H12	-0.887	-2.242	-0.298
H13	-1.214	3.225	-1.190
H14	-2.160	1.935	-0.453
H15	-1.325	3.103	0.560
H16	1.214	-3.225	-1.190
H17	2.160	-1.935	-0.453
H18	1.325	-3.103	0.560

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3426	1.5189	2.5775	2.5424	3.6375	1.0812	2.0730	2.1616	2.7457	2.1347	3.2537	3.4849	2.8212	2.7852	4.5597	3.6237	4.0093
C2	1.3426		2.5775	1.5189	3.6375	2.5424	2.0730	1.0812	2.7457	2.1616	3.2537	2.1347	4.5597	3.6237	4.0093	3.4849	2.8212	2.7852
C3	1.5189	2.5775		3.2299	1.5465	4.3265	2.1987	3.5157	1.0845	2.8407	1.0896	3.9574	2.1847	2.1835	2.1868	5.0614	4.1579	4.9840
C4	2.5775	1.5189	3.2299		4.3265	1.5465	3.5157	2.1987	2.8407	1.0845	3.9574	1.0896	5.0614	4.1579	4.9840	2.1847	2.1835	2.1868
C5	2.5424	3.6375	1.5465	4.3265		5.6380	2.8492	4.4581	2.1638	3.8973	2.1595	4.7817	1.0875	1.0866	1.0878	6.3118	5.6167	6.2584
C6	3.6375	2.5424	4.3265	1.5465	5.6380		4.4581	2.8492	3.8973	2.1638	4.7817	2.1595	6.3118	5.6167	6.2584	1.0875	1.0866	1.0878
H7	1.0812	2.0730	2.1987	3.5157	2.8492	4.4581		2.3300	3.0883	3.8094	2.5250	4.1026	3.8352	3.2214	2.6595	5.4520	4.4015	4.6390
H8	2.0730	1.0812	3.5157	2.1987	4.4581	2.8492	2.3300		3.8094	3.0883	4.1026	2.5250	5.4520	4.4015	4.6390	3.8352	3.2214	2.6595
H9	2.1616	2.7457	1.0845	2.8407	2.1638	3.8973	3.0883	3.8094		2.1373	1.7422	3.5778	2.5042	2.5177	3.0709	4.4466	3.7585	4.7315
H10	2.7457	2.1616	2.8407	1.0845	3.8973	2.1638	3.8094	3.0883	2.1373		3.5778	1.7422	4.4466	3.7585	4.7315	2.5042	2.5177	3.0709
H11	2.1347	3.2537	1.0896	3.9574	2.1595	4.7817	2.5250	4.1026	1.7422	3.5778		4.8223	2.4851	3.0666	2.5244	5.5487	4.3690	5.4310
H12	3.2537	2.1347	3.9574	1.0896	4.7817	2.1595	4.1026	2.5250	3.5778	1.7422	4.8223		5.5487	4.3690	5.4310	2.4851	3.0666	2.5244
H13	3.4849	4.5597	2.1847	5.0614	1.0875	6.3118	3.8352	5.4520	2.5042	4.4466	2.4851	5.5487		1.7618	1.7586	6.8911	6.2084	7.0392
H14	2.8212	3.6237	2.1835	4.1579	1.0866	5.6167	3.2214	4.4015	2.5177	3.7585	3.0666	4.3690	1.7618		1.7574	6.2084	5.7994	6.2089
H15	2.7852	4.0093	2.1868	4.9840	1.0878	6.2584	2.6595	4.6390	3.0709	4.7315	2.5244	5.4310	1.7586	1.7574		7.0392	6.2089	6.7481
H16	4.5597	3.4849	5.0614	2.1847	6.3118	1.0875	5.4520	3.8352	4.4466	2.5042	5.5487	2.4851	6.8911	6.2084	7.0392		1.7618	1.7586
H17	3.6237	2.8212	4.1579	2.1835	5.6167	1.0866	4.4015	3.2214	3.7585	2.5177	4.3690	3.0666	6.2084	5.7994	6.2089	1.7618		1.7574
H18	4.0093	2.7852	4.9840	2.1868	6.2584	1.0878	4.6390	2.6595	4.7315	3.0709	5.4310	2.5244	7.0392	6.2089	6.7481	1.7586	1.7574

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	128.409	C1	C2	H8	117.168
C1	C3	C5	112.064	C1	C3	H9	111.165
C1	C3	H11	108.728	C2	C1	C3	128.409
C2	C1	H7	117.168	C2	C4	C6	112.064
C2	C4	H10	111.165	C2	C4	H12	108.728
C3	C1	H7	114.420	C3	C5	H13	110.877
C3	C5	H14	110.832	C3	C5	H15	111.022
C4	C2	H8	114.420	C4	C6	H16	110.877
C4	C6	H17	110.832	C4	C6	H18	111.022
C5	C3	H9	109.403	C5	C3	H11	108.772
C6	C4	H10	109.403	C6	C4	H12	108.772
H9	C3	H11	106.523	H10	C4	H12	106.523
H13	C5	H14	108.259	H13	C5	H15	107.886
H14	C5	H15	107.838	H16	C6	H17	108.259
H16	C6	H18	107.886	H17	C6	H18	107.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.090
3	C	-0.293
4	C	-0.293
5	C	-0.446
6	C	-0.446
7	H	0.137
8	H	0.137
9	H	0.136
10	H	0.136
11	H	0.132
12	H	0.132
13	H	0.145
14	H	0.142
15	H	0.137
16	H	0.145
17	H	0.142
18	H	0.137

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	-0.293	0.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.605	0.534	0.000
y	0.534	-38.949	0.000
z	0.000	0.000	-39.655

Traceless
	x	y	z
x	-3.303	0.534	0.000
y	0.534	2.181	0.000
z	0.000	0.000	1.122

Polar
3z²-r²	2.244
x²-y²	-3.656
xy	0.534
xz	0.000
yz	0.000

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

	x	y	z
x	8.114	-0.755	0.000
y	-0.755	13.170	0.000
z	0.000	0.000	8.810

<r²> (average value of r²) Å²

<r²>	214.788
(<r²>)^1/2	14.656

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

using model chemistry: HF/CEP-121G

States and conformations

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

using model chemistry: HF/CEP-121G

States and conformations

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