CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.786970
Energy at 298.15K	-235.799160
HF Energy	-235.786970
Nuclear repulsion energy	229.021559

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3038	59.39
2	A	3017	3008	8.09
3	A	3013	3004	76.82
4	A	2990	2981	0.69
5	A	2955	2946	0.49
6	A	2926	2918	3.89
7	A	1653	1648	1.34
8	A	1475	1471	7.53
9	A	1465	1460	3.11
10	A	1456	1452	0.18
11	A	1376	1372	0.31
12	A	1312	1308	0.16
13	A	1273	1269	0.05
14	A	1248	1245	0.16
15	A	1058	1055	0.52
16	A	1048	1045	0.57
17	A	983	980	0.18
18	A	964	961	0.71
19	A	818	816	1.44
20	A	765	763	0.47
21	A	500	499	0.23
22	A	292	291	0.00
23	A	201	200	0.00
24	A	192	192	0.03
25	A	62	62	0.01
26	B	3024	3015	28.40
27	B	3016	3007	64.17
28	B	3010	3001	0.94
29	B	2979	2970	6.69
30	B	2955	2946	79.61
31	B	2926	2917	50.02
32	B	1472	1468	2.49
33	B	1465	1460	7.54
34	B	1447	1442	1.32
35	B	1408	1404	4.68
36	B	1372	1368	1.81
37	B	1296	1293	11.16
38	B	1257	1254	0.39
39	B	1146	1142	0.22
40	B	1066	1063	6.02
41	B	987	984	3.92
42	B	883	880	7.73
43	B	796	793	5.88
44	B	729	727	29.22
45	B	554	552	5.05
46	B	353	352	0.99
47	B	230	229	0.02
48	B	53	53	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35254.7 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 35148.9 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/cc-pVTZ

A	B	C
0.29066	0.04901	0.04675

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.671	0.848
C2	-0.004	-0.671	0.848
C3	-0.004	1.609	-0.336
C4	0.004	-1.609	-0.336
C5	-1.253	2.521	-0.368
C6	1.253	-2.521	-0.368
H7	0.002	1.172	1.820
H8	-0.002	-1.172	1.820
H9	0.066	1.052	-1.279
H10	-0.066	-1.052	-1.279
H11	0.892	2.248	-0.287
H12	-0.892	-2.248	-0.287
H13	-1.203	3.228	-1.206
H14	-2.170	1.929	-0.474
H15	-1.339	3.105	0.558
H16	1.203	-3.228	-1.206
H17	2.170	-1.929	-0.474
H18	1.339	-3.105	0.558

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3425	1.5104	2.5691	2.5458	3.6375	1.0936	2.0838	2.1616	2.7384	2.1365	3.2579	3.4948	2.8382	2.7951	4.5675	3.6333	4.0160
C2	1.3425		2.5691	1.5104	3.6375	2.5458	2.0838	1.0936	2.7384	2.1616	3.2579	2.1365	4.5675	3.6333	4.0160	3.4948	2.8382	2.7951
C3	1.5104	2.5691		3.2172	1.5474	4.3172	2.2003	3.5187	1.0967	2.8237	1.1020	3.9577	2.1949	2.1940	2.1962	5.0603	4.1544	4.9823
C4	2.5691	1.5104	3.2172		4.3172	1.5474	3.5187	2.2003	2.8237	1.0967	3.9577	1.1020	5.0603	4.1544	4.9823	2.1949	2.1940	2.1962
C5	2.5458	3.6375	1.5474	4.3172		5.6313	2.8606	4.4714	2.1746	3.8743	2.1643	4.7835	1.0975	1.0970	1.0979	6.3081	5.6156	6.2639
C6	3.6375	2.5458	4.3172	1.5474	5.6313		4.4714	2.8606	3.8743	2.1746	4.7835	2.1643	6.3081	5.6156	6.2639	1.0975	1.0970	1.0979
H7	1.0936	2.0838	2.2003	3.5187	2.8606	4.4714		2.3437	3.1020	3.8152	2.5287	4.1154	3.8520	3.2486	2.6700	5.4737	4.4250	4.6556
H8	2.0838	1.0936	3.5187	2.2003	4.4714	2.8606	2.3437		3.8152	3.1020	4.1154	2.5287	5.4737	4.4250	4.6556	3.8520	3.2486	2.6700
H9	2.1616	2.7384	1.0967	2.8237	2.1746	3.8743	3.1020	3.8152		2.1089	1.7589	3.5767	2.5201	2.5333	3.0926	4.4294	3.7365	4.7201
H10	2.7384	2.1616	2.8237	1.0967	3.8743	2.1746	3.8152	3.1020	2.1089		3.5767	1.7589	4.4294	3.7365	4.7201	2.5201	2.5333	3.0926
H11	2.1365	3.2579	1.1020	3.9577	2.1643	4.7835	2.5287	4.1154	1.7589	3.5767		4.8369	2.4892	3.0847	2.5361	5.5610	4.3717	5.4377
H12	3.2579	2.1365	3.9577	1.1020	4.7835	2.1643	4.1154	2.5287	3.5767	1.7589	4.8369		5.5610	4.3717	5.4377	2.4892	3.0847	2.5361
H13	3.4948	4.5675	2.1949	5.0603	1.0975	6.3081	3.8520	5.4737	2.5201	4.4294	2.4892	5.5610		1.7772	1.7737	6.8900	6.2056	7.0488
H14	2.8382	3.6333	2.1940	4.1544	1.0970	5.6156	3.2486	4.4250	2.5333	3.7365	3.0847	4.3717	1.7772		1.7716	6.2056	5.8068	6.2228
H15	2.7951	4.0160	2.1962	4.9823	1.0979	6.2639	2.6700	4.6556	3.0926	4.7201	2.5361	5.4377	1.7737	1.7716		7.0488	6.2228	6.7634
H16	4.5675	3.4948	5.0603	2.1949	6.3081	1.0975	5.4737	3.8520	4.4294	2.5201	5.5610	2.4892	6.8900	6.2056	7.0488		1.7772	1.7737
H17	3.6333	2.8382	4.1544	2.1940	5.6156	1.0970	4.4250	3.2486	3.7365	2.5333	4.3717	3.0847	6.2056	5.8068	6.2228	1.7772		1.7716
H18	4.0160	2.7951	4.9823	2.1962	6.2639	1.0979	4.6556	2.6700	4.7201	3.0926	5.4377	2.5361	7.0488	6.2228	6.7634	1.7737	1.7716

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	128.358	C1	C2	H8	117.242
C1	C3	C5	112.721	C1	C3	H9	111.026
C1	C3	H11	108.733	C2	C1	C3	128.358
C2	C1	H7	117.242	C2	C4	C6	112.721
C2	C4	H10	111.026	C2	C4	H12	108.733
C3	C1	H7	114.394	C3	C5	H13	111.021
C3	C5	H14	110.983	C3	C5	H15	111.101
C4	C2	H8	114.394	C4	C6	H16	111.021
C4	C6	H17	110.983	C4	C6	H18	111.101
C5	C3	H9	109.479	C5	C3	H11	108.379
C6	C4	H10	109.479	C6	C4	H12	108.379
H9	C3	H11	106.260	H10	C4	H12	106.260
H13	C5	H14	108.161	H13	C5	H15	107.786
H14	C5	H15	107.642	H16	C6	H17	108.161
H16	C6	H18	107.786	H17	C6	H18	107.642

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.102
2	C	-0.102
3	C	-0.122
4	C	-0.122
5	C	-0.270
6	C	-0.270
7	H	0.080
8	H	0.080
9	H	0.074
10	H	0.074
11	H	0.082
12	H	0.082
13	H	0.085
14	H	0.089
15	H	0.083
16	H	0.085
17	H	0.089
18	H	0.083

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	-0.283	0.283
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.429	0.614	0.000
y	0.614	-39.518	0.000
z	0.000	0.000	-40.162

Traceless
	x	y	z
x	-2.589	0.614	0.000
y	0.614	1.777	0.000
z	0.000	0.000	0.811

Polar
3z²-r²	1.623
x²-y²	-2.911
xy	0.614
xz	0.000
yz	0.000

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

	x	y	z
x	9.583	-1.354	0.000
y	-1.354	14.950	0.000
z	0.000	0.000	10.249

<r²> (average value of r²) Å²

<r²>	262.803
(<r²>)^1/2	16.211

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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