CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-234.539164
Energy at 298.15K	-234.551338
HF Energy	-234.539164
Nuclear repulsion energy	231.571593

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3030	35.94
2	A	3070	3024	11.79
3	A	3061	3015	35.60
4	A	3015	2970	8.77
5	A	2977	2932	0.00
6	A	2958	2913	10.60
7	A	1712	1686	2.83
8	A	1439	1418	19.96
9	A	1429	1408	5.42
10	A	1417	1396	1.50
11	A	1346	1326	0.24
12	A	1287	1268	0.06
13	A	1249	1231	0.23
14	A	1217	1199	0.37
15	A	1067	1051	0.10
16	A	1038	1022	3.62
17	A	1014	999	0.07
18	A	961	946	1.35
19	A	850	837	2.45
20	A	758	746	1.10
21	A	502	495	0.31
22	A	310	305	0.00
23	A	204	201	0.01
24	A	190	187	0.06
25	A	66	65	0.02
26	B	3070	3024	36.84
27	B	3061	3015	9.24
28	B	3054	3008	5.51
29	B	3014	2969	5.36
30	B	2977	2932	67.58
31	B	2957	2913	29.85
32	B	1439	1418	6.91
33	B	1429	1408	17.05
34	B	1408	1387	0.89
35	B	1382	1361	5.35
36	B	1346	1326	14.51
37	B	1263	1244	2.45
38	B	1223	1205	1.32
39	B	1141	1124	0.23
40	B	1061	1045	5.48
41	B	1039	1023	6.10
42	B	899	886	11.96
43	B	785	773	7.33
44	B	726	715	42.01
45	B	556	548	8.13
46	B	345	340	1.31
47	B	236	233	0.06
48	B	50	49	0.21

Unscaled Zero Point Vibrational Energy (zpe) 35335.7 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 34805.7 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 LSDA/6-31+G**

A	B	C
0.29836	0.05069	0.04825

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.670	0.837
C2	-0.007	-0.670	0.837
C3	-0.007	1.571	-0.345
C4	0.007	-1.571	-0.345
C5	-1.220	2.485	-0.351
C6	1.220	-2.485	-0.351
H7	0.003	1.182	1.812
H8	-0.003	-1.182	1.812
H9	0.030	0.985	-1.281
H10	-0.030	-0.985	-1.281
H11	0.911	2.193	-0.337
H12	-0.911	-2.193	-0.337
H13	-1.197	3.188	-1.201
H14	-2.153	1.901	-0.414
H15	-1.270	3.083	0.576
H16	1.197	-3.188	-1.201
H17	2.153	-1.901	-0.414
H18	1.270	-3.083	0.576

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3409	1.4860	2.5340	2.4917	3.5834	1.1013	2.0935	2.1415	2.6884	2.1246	3.2279	3.4555	2.7826	2.7421	4.5230	3.5752	3.9690
C2	1.3409		2.5340	1.4860	3.5834	2.4917	2.0935	1.1013	2.6884	2.1415	3.2279	2.1246	4.5230	3.5752	3.9690	3.4555	2.7826	2.7421
C3	1.4860	2.5340		3.1424	1.5188	4.2379	2.1918	3.4976	1.1056	2.7221	1.1087	3.8713	2.1827	2.1727	2.1750	4.9831	4.0895	4.9134
C4	2.5340	1.4860	3.1424		4.2379	1.5188	3.4976	2.1918	2.7221	1.1056	3.8713	1.1087	4.9831	4.0895	4.9134	2.1827	2.1727	2.1750
C5	2.4917	3.5834	1.5188	4.2379		5.5370	2.8056	4.4282	2.1633	3.7844	2.1508	4.6885	1.1031	1.1034	1.1046	6.2250	5.5333	6.1698
C6	3.5834	2.4917	4.2379	1.5188	5.5370		4.4282	2.8056	3.7844	2.1633	4.6885	2.1508	6.2250	5.5333	6.1698	1.1031	1.1034	1.1046
H7	1.1013	2.0935	2.1918	3.4976	2.8056	4.4282		2.3641	3.0999	3.7769	2.5427	4.1042	3.8135	3.1811	2.6001	5.4408	4.3683	4.6178
H8	2.0935	1.1013	3.4976	2.1918	4.4282	2.8056	2.3641		3.7769	3.0999	4.1042	2.5427	5.4408	4.3683	4.6178	3.8135	3.1811	2.6001
H9	2.1415	2.6884	1.1056	2.7221	2.1633	3.7844	3.0999	3.7769		1.9702	1.7687	3.4460	2.5234	2.5216	3.0896	4.3335	3.6858	4.6407
H10	2.6884	2.1415	2.7221	1.1056	3.7844	2.1633	3.7769	3.0999	1.9702		3.4460	1.7687	4.3335	3.6858	4.6407	2.5234	2.5216	3.0896
H11	2.1246	3.2279	1.1087	3.8713	2.1508	4.6885	2.5427	4.1042	1.7687	3.4460		4.7495	2.4864	3.0792	2.5267	5.4573	4.2786	5.3666
H12	3.2279	2.1246	3.8713	1.1087	4.6885	2.1508	4.1042	2.5427	3.4460	1.7687	4.7495		5.4573	4.2786	5.3666	2.4864	3.0792	2.5267
H13	3.4555	4.5230	2.1827	4.9831	1.1031	6.2250	3.8135	5.4408	2.5234	4.3335	2.4864	5.4573		1.7862	1.7822	6.8107	6.1432	6.9694
H14	2.7826	3.5752	2.1727	4.0895	1.1034	5.5333	3.1811	4.3683	2.5216	3.6858	3.0792	4.2786	1.7862		1.7774	6.1432	5.7441	6.1268
H15	2.7421	3.9690	2.1750	4.9134	1.1046	6.1698	2.6001	4.6178	3.0896	4.6407	2.5267	5.3666	1.7822	1.7774		6.9694	6.1268	6.6689
H16	4.5230	3.4555	4.9831	2.1827	6.2250	1.1031	5.4408	3.8135	4.3335	2.5234	5.4573	2.4864	6.8107	6.1432	6.9694		1.7862	1.7822
H17	3.5752	2.7826	4.0895	2.1727	5.5333	1.1034	4.3683	3.1811	3.6858	2.5216	4.2786	3.0792	6.1432	5.7441	6.1268	1.7862		1.7774
H18	3.9690	2.7421	4.9134	2.1750	6.1698	1.1046	4.6178	2.6001	4.6407	3.0896	5.3666	2.5267	6.9694	6.1268	6.6689	1.7822	1.7774

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	127.306	C1	C2	H8	117.680
C1	C3	C5	112.040	C1	C3	H9	110.592
C1	C3	H11	109.072	C2	C1	C3	127.306
C2	C1	H7	117.680	C2	C4	C6	112.040
C2	C4	H10	110.592	C2	C4	H12	109.072
C3	C1	H7	114.997	C3	C5	H13	111.731
C3	C5	H14	110.913	C3	C5	H15	111.026
C4	C2	H8	114.997	C4	C6	H16	111.731
C4	C6	H17	110.913	C4	C6	H18	111.026
C5	C3	H9	110.033	C5	C3	H11	108.882
C6	C4	H10	110.033	C6	C4	H12	108.882
H9	C3	H11	106.023	H10	C4	H12	106.023
H13	C5	H14	108.100	H13	C5	H15	107.659
H14	C5	H15	107.224	H16	C6	H17	108.100
H16	C6	H18	107.659	H17	C6	H18	107.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.142
3	C	-0.236
4	C	-0.236
5	C	-0.670
6	C	-0.670
7	H	0.144
8	H	0.144
9	H	0.156
10	H	0.156
11	H	0.187
12	H	0.187
13	H	0.183
14	H	0.193
15	H	0.185
16	H	0.183
17	H	0.193
18	H	0.185

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	-0.334	0.334
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.407	0.462	0.000
y	0.462	-38.763	0.000
z	0.000	0.000	-39.905

Traceless
	x	y	z
x	-3.073	0.462	0.000
y	0.462	2.393	0.000
z	0.000	0.000	0.680

Polar
3z²-r²	1.360
x²-y²	-3.644
xy	0.462
xz	0.000
yz	0.000

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

	x	y	z
x	9.721	-1.176	0.000
y	-1.176	14.802	0.000
z	0.000	0.000	10.248

<r²> (average value of r²) Å²

<r²>	255.420
(<r²>)^1/2	15.982

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

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

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