CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-235.579193
Energy at 298.15K	-235.591546
HF Energy	-235.579193
Nuclear repulsion energy	230.566081

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3043	45.94
2	A	3143	3023	4.44
3	A	3137	3018	56.35
4	A	3106	2988	4.65
5	A	3051	2935	0.38
6	A	3040	2924	6.68
7	A	1761	1693	1.34
8	A	1479	1423	9.71
9	A	1467	1411	3.59
10	A	1458	1403	0.19
11	A	1391	1338	0.09
12	A	1336	1285	0.64
13	A	1295	1246	0.05
14	A	1263	1214	0.16
15	A	1090	1048	0.27
16	A	1066	1026	1.42
17	A	1040	1000	0.07
18	A	1009	970	0.94
19	A	861	828	1.77
20	A	781	751	0.72
21	A	517	497	0.34
22	A	309	297	0.00
23	A	206	199	0.00
24	A	197	190	0.05
25	A	61	59	0.01
26	B	3143	3023	64.34
27	B	3140	3020	3.03
28	B	3134	3015	2.08
29	B	3099	2981	6.35
30	B	3051	2935	69.41
31	B	3038	2923	45.48
32	B	1479	1423	3.85
33	B	1467	1411	8.62
34	B	1451	1395	0.51
35	B	1429	1375	2.39
36	B	1390	1337	2.61
37	B	1313	1263	12.59
38	B	1275	1227	0.39
39	B	1174	1130	0.06
40	B	1091	1050	6.49
41	B	1061	1021	3.65
42	B	919	884	8.38
43	B	811	780	5.16
44	B	758	729	28.78
45	B	568	547	6.51
46	B	358	344	0.86
47	B	242	233	0.04
48	B	52	50	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36334.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 34949.9 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 HSEh1PBE/cc-pVDZ

A	B	C
0.29220	0.05014	0.04777

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.670	0.845
C2	-0.005	-0.670	0.845
C3	-0.005	1.590	-0.336
C4	0.005	-1.590	-0.336
C5	-1.242	2.487	-0.366
C6	1.242	-2.487	-0.366
H7	0.001	1.172	1.821
H8	-0.001	-1.172	1.821
H9	0.066	1.021	-1.276
H10	-0.066	-1.021	-1.276
H11	0.896	2.229	-0.295
H12	-0.896	-2.229	-0.295
H13	-1.206	3.191	-1.212
H14	-2.162	1.889	-0.457
H15	-1.326	3.081	0.559
H16	1.206	-3.191	-1.212
H17	2.162	-1.889	-0.457
H18	1.326	-3.081	0.559

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3391	1.4981	2.5503	2.5151	3.6000	1.0976	2.0842	2.1515	2.7140	2.1279	3.2430	3.4722	2.8071	2.7688	4.5361	3.5906	3.9861
C2	1.3391		2.5503	1.4981	3.6000	2.5151	2.0842	1.0976	2.7140	2.1515	3.2430	2.1279	4.5361	3.5906	3.9861	3.4722	2.8071	2.7688
C3	1.4981	2.5503		3.1809	1.5279	4.2641	2.1977	3.5051	1.1012	2.7766	1.1056	3.9225	2.1840	2.1806	2.1831	5.0094	4.1005	4.9388
C4	2.5503	1.4981	3.1809		4.2641	1.5279	3.5051	2.1977	2.7766	1.1012	3.9225	1.1056	5.0094	4.1005	4.9388	2.1840	2.1806	2.1831
C5	2.5151	3.6000	1.5279	4.2641		5.5598	2.8386	4.4397	2.1653	3.8106	2.1548	4.7295	1.1010	1.1012	1.1022	6.2407	5.5444	6.2005
C6	3.6000	2.5151	4.2641	1.5279	5.5598		4.4397	2.8386	3.8106	2.1653	4.7295	2.1548	6.2407	5.5444	6.2005	1.1010	1.1012	1.1022
H7	1.0976	2.0842	2.1977	3.5051	2.8386	4.4397		2.3441	3.1018	3.7961	2.5296	4.1054	3.8382	3.2224	2.6449	5.4484	4.3850	4.6295
H8	2.0842	1.0976	3.5051	2.1977	4.4397	2.8386	2.3441		3.7961	3.1018	4.1054	2.5296	5.4484	4.3850	4.6295	3.8382	3.2224	2.6449
H9	2.1515	2.7140	1.1012	2.7766	2.1653	3.8106	3.1018	3.7961		2.0472	1.7635	3.5292	2.5158	2.5272	3.0897	4.3642	3.6784	4.6671
H10	2.7140	2.1515	2.7766	1.1012	3.8106	2.1653	3.7961	3.1018	2.0472		3.5292	1.7635	4.3642	3.6784	4.6671	2.5158	2.5272	3.0897
H11	2.1279	3.2430	1.1056	3.9225	2.1548	4.7295	2.5296	4.1054	1.7635	3.5292		4.8053	2.4869	3.0813	2.5282	5.5056	4.3110	5.3953
H12	3.2430	2.1279	3.9225	1.1056	4.7295	2.1548	4.1054	2.5296	3.5292	1.7635	4.8053		5.5056	4.3110	5.3953	2.4869	3.0813	2.5282
H13	3.4722	4.5361	2.1840	5.0094	1.1010	6.2407	3.8382	5.4484	2.5158	4.3642	2.4869	5.5056		1.7826	1.7783	6.8223	6.1411	6.9912
H14	2.8071	3.5906	2.1806	4.1005	1.1012	5.5444	3.2224	4.3850	2.5272	3.6784	3.0813	4.3110	1.7826		1.7758	6.1411	5.7412	6.1554
H15	2.7688	3.9861	2.1831	4.9388	1.1022	6.2005	2.6449	4.6295	3.0897	4.6671	2.5282	5.3953	1.7783	1.7758		6.9912	6.1554	6.7074
H16	4.5361	3.4722	5.0094	2.1840	6.2407	1.1010	5.4484	3.8382	4.3642	2.5158	5.5056	2.4869	6.8223	6.1411	6.9912		1.7826	1.7783
H17	3.5906	2.8071	4.1005	2.1806	5.5444	1.1012	4.3850	3.2224	3.6784	2.5272	4.3110	3.0813	6.1411	5.7412	6.1554	1.7826		1.7758
H18	3.9861	2.7688	4.9388	2.1831	6.2005	1.1022	4.6295	2.6449	4.6671	3.0897	5.3953	2.5282	6.9912	6.1554	6.7074	1.7783	1.7758

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	127.925	C1	C2	H8	117.242
C1	C3	C5	112.433	C1	C3	H9	110.807
C1	C3	H11	108.684	C2	C1	C3	127.925
C2	C1	H7	117.242	C2	C4	C6	112.433
C2	C4	H10	110.807	C2	C4	H12	108.684
C3	C1	H7	114.821	C3	C5	H13	111.328
C3	C5	H14	111.033	C3	C5	H15	111.176
C4	C2	H8	114.821	C4	C6	H16	111.328
C4	C6	H17	111.033	C4	C6	H18	111.176
C5	C3	H9	109.830	C5	C3	H11	108.764
C6	C4	H10	109.830	C6	C4	H12	108.764
H9	C3	H11	106.096	H10	C4	H12	106.096
H13	C5	H14	108.087	H13	C5	H15	107.639
H14	C5	H15	107.405	H16	C6	H17	108.087
H16	C6	H18	107.639	H17	C6	H18	107.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.068
2	C	-0.068
3	C	-0.053
4	C	-0.053
5	C	-0.088
6	C	-0.088
7	H	0.005
8	H	0.005
9	H	0.030
10	H	0.030
11	H	0.047
12	H	0.047
13	H	0.038
14	H	0.048
15	H	0.042
16	H	0.038
17	H	0.048
18	H	0.042

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	-0.261	0.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.389	0.481	0.000
y	0.481	-38.245	0.000
z	0.000	0.000	-39.056

Traceless
	x	y	z
x	-2.738	0.481	0.000
y	0.481	1.977	0.000
z	0.000	0.000	0.761

Polar
3z²-r²	1.522
x²-y²	-3.144
xy	0.481
xz	0.000
yz	0.000

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

	x	y	z
x	8.219	-1.057	0.000
y	-1.057	13.499	0.000
z	0.000	0.000	9.244

<r²> (average value of r²) Å²

<r²>	257.399
(<r²>)^1/2	16.044

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

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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