CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-235.586825
Energy at 298.15K	-235.599000
HF Energy	-235.586825
Nuclear repulsion energy	229.992394

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3037	51.75
2	A	3039	3018	1.53
3	A	3034	3013	63.66
4	A	3003	2982	4.11
5	A	2965	2944	0.21
6	A	2942	2922	5.62
7	A	1671	1660	1.64
8	A	1456	1446	9.69
9	A	1446	1436	3.52
10	A	1435	1425	0.61
11	A	1356	1347	0.27
12	A	1296	1287	0.10
13	A	1261	1253	0.09
14	A	1233	1225	0.15
15	A	1053	1045	0.60
16	A	1038	1031	0.96
17	A	996	989	0.13
18	A	970	963	1.01
19	A	829	824	1.76
20	A	758	753	0.74
21	A	501	498	0.32
22	A	295	293	0.00
23	A	200	198	0.00
24	A	191	190	0.04
25	A	62	62	0.01
26	B	3039	3018	72.18
27	B	3036	3015	1.76
28	B	3031	3010	2.31
29	B	2995	2974	5.61
30	B	2964	2944	72.57
31	B	2941	2921	40.26
32	B	1454	1444	3.23
33	B	1446	1436	9.35
34	B	1425	1415	1.37
35	B	1393	1384	5.21
36	B	1354	1345	2.80
37	B	1278	1269	7.89
38	B	1243	1234	0.44
39	B	1141	1133	0.12
40	B	1057	1050	6.33
41	B	1014	1007	4.02
42	B	889	882	9.23
43	B	788	783	5.95
44	B	728	723	31.37
45	B	551	547	6.26
46	B	347	345	1.06
47	B	230	228	0.02
48	B	53	53	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35241.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 34998.6 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 PBEPBE/cc-pVTZ

A	B	C
0.29267	0.04967	0.04735

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.671	0.844
C2	-0.005	-0.671	0.844
C3	-0.005	1.596	-0.338
C4	0.005	-1.596	-0.338
C5	-1.245	2.503	-0.363
C6	1.245	-2.503	-0.363
H7	0.002	1.173	1.818
H8	-0.002	-1.173	1.818
H9	0.060	1.031	-1.279
H10	-0.060	-1.031	-1.279
H11	0.896	2.233	-0.298
H12	-0.896	-2.233	-0.298
H13	-1.205	3.209	-1.204
H14	-2.165	1.909	-0.459
H15	-1.325	3.090	0.564
H16	1.205	-3.209	-1.204
H17	2.165	-1.909	-0.459
H18	1.325	-3.090	0.564

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3416	1.5013	2.5566	2.5255	3.6152	1.0962	2.0857	2.1545	2.7221	2.1309	3.2483	3.4792	2.8176	2.7746	4.5488	3.6080	3.9952
C2	1.3416		2.5566	1.5013	3.6152	2.5255	2.0857	1.0962	2.7221	2.1545	3.2483	2.1309	4.5488	3.6080	3.9952	3.4792	2.8176	2.7746
C3	1.5013	2.5566		3.1921	1.5366	4.2856	2.1974	3.5100	1.0995	2.7913	1.1042	3.9319	2.1892	2.1855	2.1878	5.0305	4.1240	4.9535
C4	2.5566	1.5013	3.1921		4.2856	1.5366	3.5100	2.1974	2.7913	1.0995	3.9319	1.1042	5.0305	4.1240	4.9535	2.1892	2.1855	2.1878
C5	2.5255	3.6152	1.5366	4.2856		5.5913	2.8429	4.4522	2.1701	3.8385	2.1588	4.7498	1.0992	1.0989	1.0999	6.2722	5.5769	6.2244
C6	3.6152	2.5255	4.2856	1.5366	5.5913		4.4522	2.8429	3.8385	2.1701	4.7498	2.1588	6.2722	5.5769	6.2244	1.0992	1.0989	1.0999
H7	1.0962	2.0857	2.1974	3.5100	2.8429	4.4522		2.3469	3.1013	3.8025	2.5305	4.1101	3.8390	3.2281	2.6469	5.4583	4.4006	4.6367
H8	2.0857	1.0962	3.5100	2.1974	4.4522	2.8429	2.3469		3.8025	3.1013	4.1101	2.5305	5.4583	4.4006	4.6367	3.8390	3.2281	2.6469
H9	2.1545	2.7221	1.0995	2.7913	2.1701	3.8385	3.1013	3.8025		2.0661	1.7620	3.5404	2.5199	2.5286	3.0906	4.3930	3.7076	4.6880
H10	2.7221	2.1545	2.7913	1.0995	3.8385	2.1701	3.8025	3.1013	2.0661		3.5404	1.7620	4.3930	3.7076	4.6880	2.5199	2.5286	3.0906
H11	2.1309	3.2483	1.1042	3.9319	2.1588	4.7498	2.5305	4.1101	1.7620	3.5404		4.8127	2.4869	3.0817	2.5313	5.5264	4.3354	5.4095
H12	3.2483	2.1309	3.9319	1.1042	4.7498	2.1588	4.1101	2.5305	3.5404	1.7620	4.8127		5.5264	4.3354	5.4095	2.4869	3.0817	2.5313
H13	3.4792	4.5488	2.1892	5.0305	1.0992	6.2722	3.8390	5.4583	2.5199	4.3930	2.4869	5.5264		1.7801	1.7763	6.8560	6.1729	7.0145
H14	2.8176	3.6080	2.1855	4.1240	1.0989	5.5769	3.2281	4.4006	2.5286	3.7076	3.0817	4.3354	1.7801		1.7734	6.1729	5.7723	6.1814
H15	2.7746	3.9952	2.1878	4.9535	1.0999	6.2244	2.6469	4.6367	3.0906	4.6880	2.5313	5.4095	1.7763	1.7734		7.0145	6.1814	6.7235
H16	4.5488	3.4792	5.0305	2.1892	6.2722	1.0992	5.4583	3.8390	4.3930	2.5199	5.5264	2.4869	6.8560	6.1729	7.0145		1.7801	1.7763
H17	3.6080	2.8176	4.1240	2.1855	5.5769	1.0989	4.4006	3.2281	3.7076	2.5286	4.3354	3.0817	6.1729	5.7723	6.1814	1.7801		1.7734
H18	3.9952	2.7746	4.9535	2.1878	6.2244	1.0999	4.6367	2.6469	4.6880	3.0906	5.4095	2.5313	7.0145	6.1814	6.7235	1.7763	1.7734

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	128.041	C1	C2	H8	117.293
C1	C3	C5	112.464	C1	C3	H9	110.923
C1	C3	H11	108.787	C2	C1	C3	128.041
C2	C1	H7	117.293	C2	C4	C6	112.464
C2	C4	H10	110.923	C2	C4	H12	108.787
C3	C1	H7	114.656	C3	C5	H13	111.228
C3	C5	H14	110.952	C3	C5	H15	111.070
C4	C2	H8	114.656	C4	C6	H16	111.228
C4	C6	H17	110.952	C4	C6	H18	111.070
C5	C3	H9	109.701	C5	C3	H11	108.554
C6	C4	H10	109.701	C6	C4	H12	108.554
H9	C3	H11	106.184	H10	C4	H12	106.184
H13	C5	H14	108.158	H13	C5	H15	107.758
H14	C5	H15	107.520	H16	C6	H17	108.158
H16	C6	H18	107.758	H17	C6	H18	107.520

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.115
2	C	-0.115
3	C	-0.135
4	C	-0.135
5	C	-0.282
6	C	-0.282
7	H	0.086
8	H	0.086
9	H	0.078
10	H	0.078
11	H	0.089
12	H	0.089
13	H	0.092
14	H	0.096
15	H	0.090
16	H	0.092
17	H	0.096
18	H	0.090

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	-42.023	0.576	0.000
y	0.576	-38.910	0.000
z	0.000	0.000	-39.686

Traceless
	x	y	z
x	-2.725	0.576	0.000
y	0.576	1.944	0.000
z	0.000	0.000	0.780

Polar
3z²-r²	1.560
x²-y²	-3.113
xy	0.576
xz	0.000
yz	0.000

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

	x	y	z
x	9.559	-1.344	0.000
y	-1.344	14.898	0.000
z	0.000	0.000	10.240

<r²> (average value of r²) Å²

<r²>	259.633
(<r²>)^1/2	16.113

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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