CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-234.291659
Energy at 298.15K	-234.304105
HF Energy	-234.291659
Nuclear repulsion energy	231.197065

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3058	49.58
2	A	3154	3038	1.45
3	A	3145	3030	46.43
4	A	3125	3011	0.49
5	A	3067	2954	0.53
6	A	3063	2950	4.39
7	A	1749	1685	0.31
8	A	1568	1511	15.80
9	A	1562	1504	5.29
10	A	1550	1493	1.95
11	A	1455	1402	0.04
12	A	1378	1328	0.00
13	A	1345	1295	0.35
14	A	1315	1267	0.17
15	A	1122	1081	2.00
16	A	1110	1069	3.99
17	A	1041	1003	0.88
18	A	1016	979	0.61
19	A	862	830	3.09
20	A	803	773	0.88
21	A	535	516	0.77
22	A	321	309	0.00
23	A	213	205	0.01
24	A	195	188	0.08
25	A	53	51	0.00
26	B	3155	3039	55.63
27	B	3148	3032	5.03
28	B	3140	3025	2.24
29	B	3116	3002	3.23
30	B	3067	2954	53.79
31	B	3061	2949	32.46
32	B	1567	1509	3.86
33	B	1562	1504	12.99
34	B	1534	1478	4.84
35	B	1475	1421	11.54
36	B	1448	1395	6.33
37	B	1362	1312	1.99
38	B	1331	1282	1.47
39	B	1205	1161	0.55
40	B	1127	1086	8.67
41	B	1037	999	4.03
42	B	934	900	8.65
43	B	839	808	10.25
44	B	773	745	43.21
45	B	577	556	8.15
46	B	376	362	1.82
47	B	242	233	0.05
48	B	44	42	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37020.1 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35661.4 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/3-21G

A	B	C
0.28136	0.05131	0.04896

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.667	0.857
C2	-0.010	-0.667	0.857
C3	-0.010	1.580	-0.339
C4	0.010	-1.580	-0.339
C5	-1.309	2.411	-0.373
C6	1.309	-2.411	-0.373
H7	0.009	1.184	1.818
H8	-0.009	-1.184	1.818
H9	0.086	1.008	-1.268
H10	-0.086	-1.008	-1.268
H11	0.849	2.264	-0.287
H12	-0.849	-2.264	-0.287
H13	-1.308	3.106	-1.220
H14	-2.177	1.748	-0.462
H15	-1.417	2.992	0.550
H16	1.308	-3.106	-1.220
H17	2.177	-1.748	-0.462
H18	1.417	-2.992	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		1.3347	1.5048	2.5456	2.5087	3.5604	1.0906	2.0855	2.1543	2.7085	2.1364	3.2620	3.4643	2.7731	2.7448	4.4989	3.5031	3.9326
C2	1.3347		2.5456	1.5048	3.5604	2.5087	2.0855	1.0906	2.7085	2.1543	3.2620	2.1364	4.4989	3.5031	3.9326	3.4643	2.7731	2.7448
C3	1.5048	2.5456		3.1594	1.5427	4.2027	2.1931	3.5056	1.0950	2.7510	1.0995	3.9347	2.1891	2.1768	2.1827	4.9466	3.9837	4.8709
C4	2.5456	1.5048	3.1594		4.2027	1.5427	3.5056	2.1931	2.7510	1.0950	3.9347	1.0995	4.9466	3.9837	4.8709	2.1891	2.1768	2.1827
C5	2.5087	3.5604	1.5427	4.2027		5.4862	2.8362	4.4060	2.1709	3.7398	2.1651	4.6980	1.0959	1.0950	1.0964	6.1643	5.4271	6.1213
C6	3.5604	2.5087	4.2027	1.5427	5.4862		4.4060	2.8362	3.7398	2.1709	4.6980	2.1651	6.1643	5.4271	6.1213	1.0959	1.0950	1.0964
H7	1.0906	2.0855	2.1931	3.5056	2.8362	4.4060		2.3677	3.0922	3.7868	2.5109	4.1298	3.8290	3.2084	2.6287	5.4150	4.3007	4.5857
H8	2.0855	1.0906	3.5056	2.1931	4.4060	2.8362	2.3677		3.7868	3.0922	4.1298	2.5109	5.4150	4.3007	4.5857	3.8290	3.2084	2.6287
H9	2.1543	2.7085	1.0950	2.7510	2.1709	3.7398	3.0922	3.7868		2.0242	1.7669	3.5421	2.5190	2.5132	3.0819	4.2923	3.5524	4.5913
H10	2.7085	2.1543	2.7510	1.0950	3.7398	2.1709	3.7868	3.0922	2.0242		3.5421	1.7669	4.2923	3.5524	4.5913	2.5190	2.5132	3.0819
H11	2.1364	3.2620	1.0995	3.9347	2.1651	4.6980	2.5109	4.1298	1.7669	3.5421		4.8362	2.4969	3.0745	2.5229	5.4698	4.2298	5.3525
H12	3.2620	2.1364	3.9347	1.0995	4.6980	2.1651	4.1298	2.5109	3.5421	1.7669	4.8362		5.4698	4.2298	5.3525	2.4969	3.0745	2.5229
H13	3.4643	4.4989	2.1891	4.9466	1.0959	6.1643	3.8290	5.4150	2.5190	4.2923	2.4969	5.4698		1.7811	1.7772	6.7403	6.0233	6.9097
H14	2.7731	3.5031	2.1768	3.9837	1.0950	5.4271	3.2084	4.3007	2.5132	3.5524	3.0745	4.2298	1.7811		1.7744	6.0233	5.5834	6.0337
H15	2.7448	3.9326	2.1827	4.8709	1.0964	6.1213	2.6287	4.5857	3.0819	4.5913	2.5229	5.3525	1.7772	1.7744		6.9097	6.0337	6.6210
H16	4.4989	3.4643	4.9466	2.1891	6.1643	1.0959	5.4150	3.8290	4.2923	2.5190	5.4698	2.4969	6.7403	6.0233	6.9097		1.7811	1.7772
H17	3.5031	2.7731	3.9837	2.1768	5.4271	1.0950	4.3007	3.2084	3.5524	2.5132	4.2298	3.0745	6.0233	5.5834	6.0337	1.7811		1.7744
H18	3.9326	2.7448	4.8709	2.1827	6.1213	1.0964	4.5857	2.6287	4.5913	3.0819	5.3525	2.5229	6.9097	6.0337	6.6210	1.7772	1.7744

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	127.307	C1	C2	H8	118.266
C1	C3	C5	110.809	C1	C3	H9	110.936
C1	C3	H11	109.251	C2	C1	C3	127.307
C2	C1	H7	118.266	C2	C4	C6	110.809
C2	C4	H10	110.936	C2	C4	H12	109.251
C3	C1	H7	114.399	C3	C5	H13	110.995
C3	C5	H14	110.076	C3	C5	H15	110.458
C4	C2	H8	114.399	C4	C6	H16	110.995
C4	C6	H17	110.076	C4	C6	H18	110.458
C5	C3	H9	109.612	C5	C3	H11	108.895
C6	C4	H10	109.612	C6	C4	H12	108.895
H9	C3	H11	107.246	H10	C4	H12	107.246
H13	C5	H14	108.772	H13	C5	H15	108.325
H14	C5	H15	108.138	H16	C6	H17	108.772
H16	C6	H18	108.325	H17	C6	H18	108.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.172
2	C	-0.172
3	C	-0.510
4	C	-0.510
5	C	-0.612
6	C	-0.612
7	H	0.203
8	H	0.203
9	H	0.223
10	H	0.223
11	H	0.227
12	H	0.227
13	H	0.210
14	H	0.220
15	H	0.210
16	H	0.210
17	H	0.220
18	H	0.210

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	-0.176	0.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.423	0.258	0.000
y	0.258	-37.899	0.000
z	0.000	0.000	-38.608

Traceless
	x	y	z
x	-3.169	0.258	0.000
y	0.258	2.116	0.000
z	0.000	0.000	1.053

Polar
3z²-r²	2.106
x²-y²	-3.524
xy	0.258
xz	0.000
yz	0.000

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

	x	y	z
x	6.976	-0.847	0.000
y	-0.847	12.061	0.000
z	0.000	0.000	8.162

<r²> (average value of r²) Å²

<r²>	252.784
(<r²>)^1/2	15.899

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

using model chemistry: HSEh1PBE/3-21G

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/3-21G

States and conformations

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