CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-235.625491
Energy at 298.15K	-235.637856
HF Energy	-235.319485
Nuclear repulsion energy	230.853647

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3157	68.77
2	A	3134	3134	11.50
3	A	3128	3128	73.91
4	A	3109	3109	0.05
5	A	3056	3056	0.92
6	A	3047	3047	4.77
7	A	1727	1727	0.69
8	A	1543	1543	12.47
9	A	1532	1532	4.42
10	A	1526	1526	0.00
11	A	1438	1438	0.11
12	A	1369	1369	0.09
13	A	1325	1325	0.05
14	A	1296	1296	0.25
15	A	1106	1106	0.71
16	A	1091	1091	1.10
17	A	1028	1028	0.30
18	A	999	999	0.86
19	A	855	855	1.21
20	A	789	789	0.65
21	A	521	521	0.24
22	A	312	312	0.00
23	A	210	210	0.01
24	A	199	199	0.02
25	A	52	52	0.01
26	B	3135	3135	78.37
27	B	3131	3131	24.68
28	B	3125	3125	2.40
29	B	3096	3096	6.33
30	B	3056	3056	77.49
31	B	3045	3045	54.11
32	B	1539	1539	4.72
33	B	1532	1532	10.27
34	B	1515	1515	2.06
35	B	1461	1461	5.01
36	B	1436	1436	4.96
37	B	1351	1351	8.99
38	B	1312	1312	0.09
39	B	1195	1195	0.22
40	B	1112	1112	7.09
41	B	1050	1050	2.90
42	B	923	923	6.65
43	B	823	823	4.80
44	B	758	758	38.83
45	B	568	568	5.30
46	B	366	366	1.19
47	B	241	241	0.05
48	B	48	48	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36681.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36681.7 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 B2PLYP=FULL/6-311G*

A	B	C
0.28336	0.05064	0.04829

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.669	0.858
C2	-0.006	-0.669	0.858
C3	-0.006	1.595	-0.326
C4	0.006	-1.595	-0.326
C5	-1.284	2.442	-0.385
C6	1.284	-2.442	-0.385
H7	0.003	1.169	1.826
H8	-0.003	-1.169	1.826
H9	0.110	1.041	-1.259
H10	-0.110	-1.041	-1.259
H11	0.859	2.265	-0.259
H12	-0.859	-2.265	-0.259
H13	-1.257	3.143	-1.222
H14	-2.165	1.807	-0.501
H15	-1.414	3.023	0.532
H16	1.257	-3.143	-1.222
H17	2.165	-1.807	-0.501
H18	1.414	-3.023	0.532

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3385	1.5029	2.5552	2.5199	3.5855	1.0893	2.0773	2.1517	2.7236	2.1263	3.2564	3.4694	2.8029	2.7682	4.5188	3.5559	3.9651
C2	1.3385		2.5552	1.5029	3.5855	2.5199	2.0773	1.0893	2.7236	2.1517	3.2564	2.1263	4.5188	3.5559	3.9651	3.4694	2.8029	2.7682
C3	1.5029	2.5552		3.1905	1.5345	4.2385	2.1937	3.5028	1.0917	2.7980	1.0961	3.9540	2.1822	2.1770	2.1811	4.9844	4.0402	4.9070
C4	2.5552	1.5029	3.1905		4.2385	1.5345	3.5028	2.1937	2.7980	1.0917	3.9540	1.0961	4.9844	4.0402	4.9070	2.1822	2.1770	2.1811
C5	2.5199	3.5855	1.5345	4.2385		5.5178	2.8572	4.4230	2.1615	3.7777	2.1546	4.7275	1.0924	1.0917	1.0927	6.1922	5.4745	6.1631
C6	3.5855	2.5199	4.2385	1.5345	5.5178		4.4230	2.8572	3.7777	2.1615	4.7275	2.1546	6.1922	5.4745	6.1631	1.0924	1.0917	1.0927
H7	1.0893	2.0773	2.1937	3.5028	2.8572	4.4230		2.3373	3.0895	3.7961	2.5061	4.1083	3.8434	3.2440	2.6686	5.4266	4.3530	4.6083
H8	2.0773	1.0893	3.5028	2.1937	4.4230	2.8572	2.3373		3.7961	3.0895	4.1083	2.5061	5.4266	4.3530	4.6083	3.8434	3.2440	2.6686
H9	2.1517	2.7236	1.0917	2.7980	2.1615	3.7777	3.0895	3.7961		2.0927	1.7498	3.5870	2.5075	2.5178	3.0755	4.3377	3.5932	4.6282
H10	2.7236	2.1517	2.7980	1.0917	3.7777	2.1615	3.7961	3.0895	2.0927		3.5870	1.7498	4.3377	3.5932	4.6282	2.5075	2.5178	3.0755
H11	2.1263	3.2564	1.0961	3.9540	2.1546	4.7275	2.5061	4.1083	1.7498	3.5870		4.8450	2.4850	3.0686	2.5235	5.5071	4.2837	5.3753
H12	3.2564	2.1263	3.9540	1.0961	4.7275	2.1546	4.1083	2.5061	3.5870	1.7498	4.8450		5.5071	4.2837	5.3753	2.4850	3.0686	2.5235
H13	3.4694	4.5188	2.1822	4.9844	1.0924	6.1922	3.8434	5.4266	2.5075	4.3377	2.4850	5.5071		1.7686	1.7646	6.7692	6.0608	6.9442
H14	2.8029	3.5559	2.1770	4.0402	1.0917	5.4745	3.2440	4.3530	2.5178	3.5932	3.0686	4.2837	1.7686		1.7629	6.0608	5.6412	6.1002
H15	2.7682	3.9651	2.1811	4.9070	1.0927	6.1631	2.6686	4.6083	3.0755	4.6282	2.5235	5.3753	1.7646	1.7629		6.9442	6.1002	6.6748
H16	4.5188	3.4694	4.9844	2.1822	6.1922	1.0924	5.4266	3.8434	4.3377	2.5075	5.5071	2.4850	6.7692	6.0608	6.9442		1.7686	1.7646
H17	3.5559	2.8029	4.0402	2.1770	5.4745	1.0917	4.3530	3.2440	3.5932	2.5178	4.2837	3.0686	6.0608	5.6412	6.1002	1.7686		1.7629
H18	3.9651	2.7682	4.9070	2.1811	6.1631	1.0927	4.6083	2.6686	4.6282	3.0755	5.3753	2.5235	6.9442	6.1002	6.6748	1.7646	1.7629

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	128.027	C1	C2	H8	117.286
C1	C3	C5	112.110	C1	C3	H9	111.062
C1	C3	H11	108.784	C2	C1	C3	128.027
C2	C1	H7	117.286	C2	C4	C6	112.110
C2	C4	H10	111.062	C2	C4	H12	108.784
C3	C1	H7	114.674	C3	C5	H13	111.228
C3	C5	H14	110.854	C3	C5	H15	111.128
C4	C2	H8	114.674	C4	C6	H16	111.228
C4	C6	H17	110.854	C4	C6	H18	111.128
C5	C3	H9	109.627	C5	C3	H11	108.837
C6	C4	H10	109.627	C6	C4	H12	108.837
H9	C3	H11	106.220	H10	C4	H12	106.220
H13	C5	H14	108.144	H13	C5	H15	107.721
H14	C5	H15	107.613	H16	C6	H17	108.144
H16	C6	H18	107.721	H17	C6	H18	107.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

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