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	hartrees
Energy at 0K	-234.294185
Energy at 298.15K	-234.303676
Nuclear repulsion energy	216.302745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3139	13.21
2	A	3088	3056	23.31
3	A	3086	3054	19.06
4	A	3070	3038	36.43
5	A	3068	3037	3.03
6	A	3056	3024	1.37
7	A	3013	2982	14.86
8	A	2974	2943	18.14
9	A	2961	2931	21.01
10	A	2929	2899	23.41
11	A	1689	1672	2.45
12	A	1665	1648	16.10
13	A	1441	1426	6.15
14	A	1428	1413	4.56
15	A	1414	1400	5.74
16	A	1395	1381	5.71
17	A	1382	1368	8.44
18	A	1348	1334	2.12
19	A	1293	1280	6.01
20	A	1276	1263	0.27
21	A	1254	1241	0.43
22	A	1180	1168	2.11
23	A	1097	1086	3.20
24	A	1051	1041	9.81
25	A	1019	1009	0.29
26	A	1008	998	9.21
27	A	979	969	0.33
28	A	972	962	2.57
29	A	937	927	8.08
30	A	904	895	5.97
31	A	900	890	21.96
32	A	861	853	3.04
33	A	709	701	21.51
34	A	584	578	5.62
35	A	552	547	2.42
36	A	508	503	11.27
37	A	386	382	0.27
38	A	279	276	0.01
39	A	202	200	0.09
40	A	145	143	0.19
41	A	132	131	0.27
42	A	42	42	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.338	0.023	-0.751
H2	-3.302	0.480	-0.461
H3	-1.780	0.762	-1.344
H4	-2.589	-0.822	-1.418
C5	-1.584	-0.456	0.455
H6	-2.105	-1.212	1.056
C7	-0.369	-0.065	0.876
H8	0.034	-0.538	1.780
C9	0.540	0.953	0.247
H10	0.039	1.479	-0.587
H11	0.758	1.751	0.987
C12	1.861	0.405	-0.245
H13	2.600	1.165	-0.529
C14	2.178	-0.890	-0.358
H15	3.155	-1.210	-0.727
H16	1.464	-1.676	-0.093

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1051	1.1002	1.1048	1.5005	2.2005	2.5560	3.5142	3.1856	2.7930	3.9485	4.2474	5.0742	4.6241	5.6302	4.2159
H2	1.1051		1.7822	1.7664	2.1596	2.5676	3.2686	4.1455	3.9351	3.4891	4.4930	5.1681	5.9422	5.6490	6.6796	5.2432
H3	1.1002	1.7822		1.7802	2.1808	3.1241	2.7572	3.8393	2.8195	2.0964	3.5844	3.8199	4.4735	4.4002	5.3499	4.2457
H4	1.1048	1.7664	1.7802		2.1560	2.5498	3.2801	4.1452	3.9636	3.5903	4.8576	4.7626	5.6272	4.8829	5.7979	4.3478
C5	1.5005	2.1596	2.1808	2.1560		1.0976	1.3439	2.0932	2.5574	2.7320	3.2609	3.6196	4.5941	3.8729	4.9420	3.3282
H6	2.2005	2.5676	3.1241	2.5498	1.0976		2.0885	2.3569	3.5128	3.8130	4.1202	4.4768	5.5052	4.5217	5.5541	3.7781
C7	2.5560	3.2686	2.7572	3.2801	1.3439	2.0885		1.0972	1.5030	2.1663	2.1396	2.5403	3.5082	2.9478	4.0373	2.6253
H8	3.5142	4.1455	3.8393	4.1452	2.0932	2.3569	1.0972		2.1980	3.1105	2.5282	2.8864	3.8501	3.0481	4.0592	2.6166
C9	3.1856	3.9351	2.8195	3.9636	2.5574	3.5128	1.5030	2.1980		1.1065	1.1096	1.5122	2.2117	2.5383	3.5303	2.8065
H10	2.7930	3.4891	2.0964	3.5903	2.7320	3.8130	2.1663	3.1105	1.1065		1.7514	2.1429	2.5814	3.2003	4.1188	3.4969
H11	3.9485	4.4930	3.5844	4.8576	3.2609	4.1202	2.1396	2.5282	1.1096	1.7514		2.1321	2.4571	3.2861	4.1774	3.6610
C12	4.2474	5.1681	3.8199	4.7626	3.6196	4.4768	2.5403	2.8864	1.5122	2.1429	2.1321		1.0977	1.3382	2.1250	2.1239
H13	5.0742	5.9422	4.4735	5.6272	4.5941	5.5052	3.5082	3.8501	2.2117	2.5814	2.4571	1.0977		2.1056	2.4476	3.0908
C14	4.6241	5.6490	4.4002	4.8829	3.8729	4.5217	2.9478	3.0481	2.5383	3.2003	3.2861	1.3382	2.1056		1.0926	1.0938
H15	5.6302	6.6796	5.3499	5.7979	4.9420	5.5541	4.0373	4.0592	3.5303	4.1188	4.1774	2.1250	2.4476	1.0926		1.8649
H16	4.2159	5.2432	4.2457	4.3478	3.3282	3.7781	2.6253	2.6166	2.8065	3.4969	3.6610	2.1239	3.0908	1.0938	1.8649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.883	C1	C5	C7	127.863
H2	C1	H3	107.831	H2	C1	H4	106.125
H2	C1	C5	111.046	H3	C1	H4	107.678
H3	C1	C5	113.075	H4	C1	C5	110.771
C5	C7	H8	117.716	C5	C7	C9	127.775
H6	C5	C7	117.253	C7	C9	H10	111.323
C7	C9	H11	109.032	C7	C9	C12	114.803
H8	C7	C9	114.506	C9	C12	H13	114.939
C9	C12	C14	125.761	H10	C9	H11	104.434
H10	C9	C12	108.847	H11	C9	C12	107.836
C12	C14	H15	121.570	C12	C14	H16	121.355
H13	C12	C14	119.300	H15	C14	H16	117.073

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)

using model chemistry: PBEPBE/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.466
2	H	0.138
3	H	0.134
4	H	0.140
5	C	-0.042
6	H	0.092
7	C	-0.042
8	H	0.096
9	C	-0.311
10	H	0.123
11	H	0.126
12	C	0.011
13	H	0.093
14	C	-0.324
15	H	0.114
16	H	0.117

	x	y	z	Total
	-0.405	0.359	-0.113	0.553
CHELPG
AIM
ESP

	x	y	z
x	12.611	0.229	0.298
y	0.229	9.600	-0.128
z	0.298	-0.128	7.601

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (1,4-Hexadiene, (Z)-)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)