CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-235.500896
Energy at 298.15K	-235.513037
HF Energy	-235.500896
Nuclear repulsion energy	229.123959

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3024	65.07
2	A	3064	3014	1.97
3	A	3057	3006	60.67
4	A	3023	2973	6.75
5	A	2982	2933	0.29
6	A	2956	2907	6.18
7	A	1694	1666	0.95
8	A	1491	1466	8.40
9	A	1480	1455	3.54
10	A	1468	1444	0.56
11	A	1384	1361	0.22
12	A	1315	1294	0.52
13	A	1279	1257	0.05
14	A	1249	1228	0.17
15	A	1064	1047	0.84
16	A	1050	1032	1.56
17	A	1006	989	0.13
18	A	969	953	0.98
19	A	836	822	2.14
20	A	765	752	0.72
21	A	500	491	0.45
22	A	301	296	0.00
23	A	201	198	0.00
24	A	190	187	0.05
25	A	58	57	0.01
26	B	3065	3014	70.47
27	B	3057	3006	1.74
28	B	3050	2999	7.88
29	B	3015	2965	8.17
30	B	2982	2933	72.66
31	B	2954	2906	48.46
32	B	1489	1464	2.46
33	B	1480	1455	8.67
34	B	1456	1432	1.03
35	B	1411	1388	5.16
36	B	1382	1359	1.88
37	B	1296	1275	14.01
38	B	1259	1238	0.67
39	B	1154	1135	0.25
40	B	1071	1053	5.18
41	B	1026	1009	4.12
42	B	898	883	8.67
43	B	795	781	5.54
44	B	736	724	27.86
45	B	555	546	7.09
46	B	348	342	0.89
47	B	235	232	0.03
48	B	49	48	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35607.8 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 35020.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.29151	0.04923	0.04698

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.674	0.843
C2	-0.006	-0.674	0.843
C3	-0.006	1.606	-0.340
C4	0.006	-1.606	-0.340
C5	-1.251	2.512	-0.360
C6	1.251	-2.512	-0.360
H7	0.002	1.180	1.821
H8	-0.002	-1.180	1.821
H9	0.057	1.043	-1.288
H10	-0.057	-1.043	-1.288
H11	0.897	2.247	-0.303
H12	-0.897	-2.247	-0.303
H13	-1.215	3.223	-1.204
H14	-2.173	1.913	-0.453
H15	-1.330	3.100	0.572
H16	1.215	-3.223	-1.204
H17	2.173	-1.913	-0.453
H18	1.330	-3.100	0.572

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3484	1.5064	2.5689	2.5314	3.6267	1.1004	2.0958	2.1636	2.7376	2.1408	3.2658	3.4898	2.8224	2.7830	4.5651	3.6156	4.0091
C2	1.3484		2.5689	1.5064	3.6267	2.5314	2.0958	1.1004	2.7376	2.1636	3.2658	2.1408	4.5651	3.6156	4.0091	3.4898	2.8224	2.7830
C3	1.5064	2.5689		3.2114	1.5404	4.3058	2.2027	3.5255	1.1041	2.8133	1.1088	3.9550	2.1961	2.1917	2.1951	5.0549	4.1407	4.9763
C4	2.5689	1.5064	3.2114		4.3058	1.5404	3.5255	2.2027	2.8133	1.1041	3.9550	1.1088	5.0549	4.1407	4.9763	2.1961	2.1917	2.1951
C5	2.5314	3.6267	1.5404	4.3058		5.6134	2.8466	4.4663	2.1755	3.8633	2.1658	4.7732	1.1038	1.1033	1.1045	6.2998	5.5966	6.2476
C6	3.6267	2.5314	4.3058	1.5404	5.6134		4.4663	2.8466	3.8633	2.1755	4.7732	2.1658	6.2998	5.5966	6.2476	1.1038	1.1033	1.1045
H7	1.1004	2.0958	2.2027	3.5255	2.8466	4.4663		2.3596	3.1122	3.8219	2.5396	4.1309	3.8478	3.2315	2.6502	5.4775	4.4104	4.6521
H8	2.0958	1.1004	3.5255	2.2027	4.4663	2.8466	2.3596		3.8219	3.1122	4.1309	2.5396	5.4775	4.4104	4.6521	3.8478	3.2315	2.6502
H9	2.1636	2.7376	1.1041	2.8133	2.1755	3.8633	3.1122	3.8219		2.0885	1.7687	3.5647	2.5256	2.5355	3.1010	4.4207	3.7299	4.7162
H10	2.7376	2.1636	2.8133	1.1041	3.8633	2.1755	3.8219	3.1122	2.0885		3.5647	1.7687	4.4207	3.7299	4.7162	2.5256	2.5355	3.1010
H11	2.1408	3.2658	1.1088	3.9550	2.1658	4.7732	2.5396	4.1309	1.7687	3.5647		4.8399	2.4954	3.0924	2.5404	5.5531	4.3545	5.4359
H12	3.2658	2.1408	3.9550	1.1088	4.7732	2.1658	4.1309	2.5396	3.5647	1.7687	4.8399		5.5531	4.3545	5.4359	2.4954	3.0924	2.5404
H13	3.4898	4.5651	2.1961	5.0549	1.1038	6.2998	3.8478	5.4775	2.5256	4.4207	2.4954	5.5531		1.7877	1.7836	6.8886	6.1987	7.0436
H14	2.8224	3.6156	2.1917	4.1407	1.1033	5.5966	3.2315	4.4104	2.5355	3.7299	3.0924	4.3545	1.7877		1.7805	6.1987	5.7908	6.2015
H15	2.7830	4.0091	2.1951	4.9763	1.1045	6.2476	2.6502	4.6521	3.1010	4.7162	2.5404	5.4359	1.7836	1.7805		7.0436	6.2015	6.7470
H16	4.5651	3.4898	5.0549	2.1961	6.2998	1.1038	5.4775	3.8478	4.4207	2.5256	5.5531	2.4954	6.8886	6.1987	7.0436		1.7877	1.7836
H17	3.6156	2.8224	4.1407	2.1917	5.5966	1.1033	4.4104	3.2315	3.7299	2.5355	4.3545	3.0924	6.1987	5.7908	6.2015	1.7877		1.7805
H18	4.0091	2.7830	4.9763	2.1951	6.2476	1.1045	4.6521	2.6502	4.7162	3.1010	5.4359	2.5404	7.0436	6.2015	6.7470	1.7836	1.7805

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	128.192	C1	C2	H8	117.352
C1	C3	C5	112.368	C1	C3	H9	111.018
C1	C3	H11	108.940	C2	C1	C3	128.192
C2	C1	H7	117.352	C2	C4	C6	112.368
C2	C4	H10	111.018	C2	C4	H12	108.940
C3	C1	H7	114.441	C3	C5	H13	111.234
C3	C5	H14	110.912	C3	C5	H15	111.108
C4	C2	H8	114.441	C4	C6	H16	111.234
C4	C6	H17	110.912	C4	C6	H18	111.108
C5	C3	H9	109.600	C5	C3	H11	108.572
C6	C4	H10	109.600	C6	C4	H12	108.572
H9	C3	H11	106.118	H10	C4	H12	106.118
H13	C5	H14	108.187	H13	C5	H15	107.739
H14	C5	H15	107.504	H16	C6	H17	108.187
H16	C6	H18	107.739	H17	C6	H18	107.504

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.101
2	C	-0.101
3	C	-0.333
4	C	-0.333
5	C	-0.480
6	C	-0.480
7	H	0.125
8	H	0.125
9	H	0.154
10	H	0.154
11	H	0.158
12	H	0.158
13	H	0.156
14	H	0.165
15	H	0.158
16	H	0.156
17	H	0.165
18	H	0.158

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	-0.214	0.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.976	0.422	0.000
y	0.422	-37.993	0.000
z	0.000	0.000	-38.714

Traceless
	x	y	z
x	-2.622	0.422	0.000
y	0.422	1.851	0.000
z	0.000	0.000	0.771

Polar
3z²-r²	1.542
x²-y²	-2.982
xy	0.422
xz	0.000
yz	0.000

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

	x	y	z
x	7.737	-0.993	0.000
y	-0.993	13.276	0.000
z	0.000	0.000	8.959

<r²> (average value of r²) Å²

<r²>	260.934
(<r²>)^1/2	16.153

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

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