CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-235.611955
Energy at 298.15K	-235.624318
HF Energy	-235.611955
Nuclear repulsion energy	231.232547

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3025	64.04
2	A	3128	3002	0.06
3	A	3123	2997	85.92
4	A	3097	2972	1.57
5	A	3049	2925	0.34
6	A	3035	2913	6.15
7	A	1753	1682	1.17
8	A	1522	1461	14.01
9	A	1513	1451	5.22
10	A	1502	1441	0.47
11	A	1419	1362	0.13
12	A	1354	1300	0.13
13	A	1317	1263	0.08
14	A	1284	1232	0.20
15	A	1100	1055	0.69
16	A	1081	1038	1.56
17	A	1037	995	0.22
18	A	1009	969	1.13
19	A	859	825	1.61
20	A	784	752	0.81
21	A	521	500	0.29
22	A	309	296	0.00
23	A	209	200	0.01
24	A	198	190	0.03
25	A	58	56	0.02
26	B	3130	3003	81.11
27	B	3127	3000	19.05
28	B	3120	2994	1.27
29	B	3086	2962	6.72
30	B	3048	2925	81.39
31	B	3034	2912	51.38
32	B	1521	1459	5.42
33	B	1513	1451	11.57
34	B	1492	1431	2.23
35	B	1450	1392	4.96
36	B	1418	1361	7.21
37	B	1335	1281	7.68
38	B	1298	1246	0.28
39	B	1186	1138	0.16
40	B	1103	1059	7.36
41	B	1056	1013	3.59
42	B	922	885	8.34
43	B	816	783	5.78
44	B	758	728	39.73
45	B	568	545	6.28
46	B	362	347	1.20
47	B	242	232	0.07
48	B	52	50	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36524.0 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 35048.4 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 HSEh1PBE/6-311G*

A	B	C
0.29132	0.05047	0.04814

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.667	0.845
C2	-0.005	-0.667	0.845
C3	-0.005	1.590	-0.333
C4	0.005	-1.590	-0.333
C5	-1.256	2.467	-0.368
C6	1.256	-2.467	-0.368
H7	0.002	1.167	1.814
H8	-0.002	-1.167	1.814
H9	0.081	1.033	-1.270
H10	-0.081	-1.033	-1.270
H11	0.880	2.238	-0.283
H12	-0.880	-2.238	-0.283
H13	-1.227	3.169	-1.207
H14	-2.159	1.859	-0.467
H15	-1.355	3.054	0.550
H16	1.227	-3.169	-1.207
H17	2.159	-1.859	-0.467
H18	1.355	-3.054	0.550

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3333	1.4969	2.5457	2.5108	3.5856	1.0909	2.0740	2.1481	2.7149	2.1228	3.2391	3.4624	2.7975	2.7632	4.5180	3.5688	3.9685
C2	1.3333		2.5457	1.4969	3.5856	2.5108	2.0740	1.0909	2.7149	2.1481	3.2391	2.1228	4.5180	3.5688	3.9685	3.4624	2.7975	2.7632
C3	1.4969	2.5457		3.1802	1.5279	4.2489	2.1888	3.4946	1.0938	2.7866	1.0982	3.9269	2.1789	2.1743	2.1781	4.9930	4.0737	4.9189
C4	2.5457	1.4969	3.1802		4.2489	1.5279	3.4946	2.1888	2.7866	1.0938	3.9269	1.0982	4.9930	4.0737	4.9189	2.1789	2.1743	2.1781
C5	2.5108	3.5856	1.5279	4.2489		5.5368	2.8349	4.4206	2.1583	3.8007	2.1500	4.7207	1.0937	1.0933	1.0944	6.2155	5.5120	6.1758
C6	3.5856	2.5108	4.2489	1.5279	5.5368		4.4206	2.8349	3.8007	2.1583	4.7207	2.1500	6.2155	5.5120	6.1758	1.0937	1.0933	1.0944
H7	1.0909	2.0740	2.1888	3.4946	2.8349	4.4206		2.3336	3.0887	3.7897	2.5135	4.0949	3.8268	3.2176	2.6456	5.4245	4.3603	4.6088
H8	2.0740	1.0909	3.4946	2.1888	4.4206	2.8349	2.3336		3.7897	3.0887	4.0949	2.5135	5.4245	4.3603	4.6088	3.8268	3.2176	2.6456
H9	2.1481	2.7149	1.0938	2.7866	2.1583	3.8007	3.0887	3.7897		2.0724	1.7506	3.5492	2.5054	2.5187	3.0758	4.3558	3.6501	4.6518
H10	2.7149	2.1481	2.7866	1.0938	3.8007	2.1583	3.7897	3.0887	2.0724		3.5492	1.7506	4.3558	3.6501	4.6518	2.5054	2.5187	3.0758
H11	2.1228	3.2391	1.0982	3.9269	2.1500	4.7207	2.5135	4.0949	1.7506	3.5492		4.8092	2.4818	3.0680	2.5212	5.4959	4.2953	5.3776
H12	3.2391	2.1228	3.9269	1.0982	4.7207	2.1500	4.0949	2.5135	3.5492	1.7506	4.8092		5.4959	4.2953	5.3776	2.4818	3.0680	2.5212
H13	3.4624	4.5180	2.1789	4.9930	1.0937	6.2155	3.8268	5.4245	2.5054	4.3558	2.4818	5.4959		1.7697	1.7654	6.7963	6.1062	6.9623
H14	2.7975	3.5688	2.1743	4.0737	1.0933	5.5120	3.2176	4.3603	2.5187	3.6501	3.0680	4.2953	1.7697		1.7635	6.1062	5.6973	6.1248
H15	2.7632	3.9685	2.1781	4.9189	1.0944	6.1758	2.6456	4.6088	3.0758	4.6518	2.5212	5.3776	1.7654	1.7635		6.9623	6.1248	6.6816
H16	4.5180	3.4624	4.9930	2.1789	6.2155	1.0937	5.4245	3.8268	4.3558	2.5054	5.4959	2.4818	6.7963	6.1062	6.9623		1.7697	1.7654
H17	3.5688	2.7975	4.0737	2.1743	5.5120	1.0933	4.3603	3.2176	3.6501	2.5187	4.2953	3.0680	6.1062	5.6973	6.1248	1.7697		1.7635
H18	3.9685	2.7632	4.9189	2.1781	6.1758	1.0944	4.6088	2.6456	4.6518	3.0758	5.3776	2.5212	6.9623	6.1248	6.6816	1.7654	1.7635

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	128.089	C1	C2	H8	117.287
C1	C3	C5	112.213	C1	C3	H9	111.075
C1	C3	H11	108.801	C2	C1	C3	128.089
C2	C1	H7	117.287	C2	C4	C6	112.213
C2	C4	H10	111.075	C2	C4	H12	108.801
C3	C1	H7	114.613	C3	C5	H13	111.361
C3	C5	H14	111.012	C3	C5	H15	111.253
C4	C2	H8	114.613	C4	C6	H16	111.361
C4	C6	H17	111.012	C4	C6	H18	111.253
C5	C3	H9	109.714	C5	C3	H11	108.813
C6	C4	H10	109.714	C6	C4	H12	108.813
H9	C3	H11	106.003	H10	C4	H12	106.003
H13	C5	H14	108.035	H13	C5	H15	107.572
H14	C5	H15	107.430	H16	C6	H17	108.035
H16	C6	H18	107.572	H17	C6	H18	107.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	-0.174
3	C	-0.491
4	C	-0.491
5	C	-0.655
6	C	-0.655
7	H	0.196
8	H	0.196
9	H	0.224
10	H	0.224
11	H	0.229
12	H	0.229
13	H	0.222
14	H	0.228
15	H	0.220
16	H	0.222
17	H	0.228
18	H	0.220

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	-0.225	0.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.025	0.634	0.000
y	0.634	-38.629	0.000
z	0.000	0.000	-39.106

Traceless
	x	y	z
x	-3.158	0.634	0.000
y	0.634	1.937	0.000
z	0.000	0.000	1.221

Polar
3z²-r²	2.442
x²-y²	-3.396
xy	0.634
xz	0.000
yz	0.000

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

	x	y	z
x	8.408	-1.052	0.000
y	-1.052	13.449	0.000
z	0.000	0.000	9.223

<r²> (average value of r²) Å²

<r²>	256.109
(<r²>)^1/2	16.003

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

using model chemistry: HSEh1PBE/6-311G*

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: HSEh1PBE/6-311G*

States and conformations

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