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	hartrees
Energy at 0K	-234.484606
Energy at 298.15K	-234.494093
Nuclear repulsion energy	214.902783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3135	21.62
2	A	3080	3057	8.80
3	A	3074	3050	47.89
4	A	3056	3032	55.72
5	A	3054	3031	2.04
6	A	3042	3018	2.22
7	A	2992	2969	25.35
8	A	2967	2944	24.81
9	A	2952	2929	27.36
10	A	2913	2891	33.92
11	A	1679	1666	1.98
12	A	1665	1653	15.46
13	A	1470	1458	4.65
14	A	1459	1448	4.10
15	A	1446	1434	3.79
16	A	1421	1410	1.75
17	A	1404	1393	7.61
18	A	1379	1368	3.44
19	A	1307	1297	9.39
20	A	1295	1285	0.32
21	A	1267	1257	0.23
22	A	1200	1190	2.16
23	A	1103	1094	2.01
24	A	1064	1056	9.70
25	A	1035	1027	0.25
26	A	1008	1000	9.54
27	A	979	972	0.49
28	A	975	968	2.03
29	A	934	927	6.77
30	A	900	893	24.01
31	A	892	885	4.17
32	A	856	849	2.94
33	A	707	702	20.78
34	A	584	580	4.99
35	A	556	551	2.44
36	A	511	507	9.76
37	A	386	383	0.30
38	A	279	277	0.02
39	A	203	202	0.08
40	A	142	141	0.28
41	A	130	129	0.16
42	A	44	44	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.377	0.059	-0.746
H2	-3.339	0.493	-0.421
H3	-1.830	0.834	-1.303
H4	-2.625	-0.751	-1.454
C5	-1.603	-0.480	0.435
H6	-2.122	-1.263	1.004
C7	-0.377	-0.117	0.865
H8	0.026	-0.633	1.744
C9	0.540	0.937	0.281
H10	0.044	1.490	-0.538
H11	0.742	1.704	1.057
C12	1.883	0.422	-0.220
H13	2.616	1.205	-0.458
C14	2.225	-0.864	-0.395
H15	3.214	-1.146	-0.765
H16	1.528	-1.678	-0.181

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1049	1.0996	1.1047	1.5112	2.2075	2.5733	3.5288	3.2139	2.8191	3.9597	4.3076	5.1300	4.7067	5.7189	4.3107
H2	1.1049		1.7809	1.7680	2.1668	2.5681	3.2862	4.1573	3.9668	3.5288	4.5061	5.2271	5.9974	5.7279	6.7639	5.3350
H3	1.0996	1.7809		1.7798	2.1907	3.1307	2.7773	3.8580	2.8523	2.1276	3.5974	3.8900	4.5406	4.4895	5.4453	4.3412
H4	1.1047	1.7680	1.7798		2.1650	2.5606	3.2914	4.1561	3.9848	3.6035	4.8653	4.8196	5.6821	4.9662	5.8930	4.4417
C5	1.5112	2.1668	2.1907	2.1650		1.0975	1.3488	2.0956	2.5737	2.7458	3.2643	3.6605	4.6297	3.9359	5.0086	3.4083
H6	2.2075	2.5681	3.1307	2.5606	1.0975		2.0917	2.3574	3.5277	3.8264	4.1234	4.5143	5.5378	4.5837	5.6225	3.8595
C7	2.5733	3.2862	2.7773	3.2914	1.3488	2.0917		1.0968	1.5141	2.1739	2.1459	2.5649	3.5289	2.9863	4.0758	2.6760
H8	3.5288	4.1573	3.8580	4.1561	2.0956	2.3574	1.0968		2.2072	3.1171	2.5393	2.9023	3.8644	3.0764	4.0892	2.6558
C9	3.2139	3.9668	2.8523	3.9848	2.5737	3.5277	1.5141	2.2072		1.1053	1.1094	1.5241	2.2198	2.5583	3.5478	2.8341
H10	2.8191	3.5288	2.1276	3.6035	2.7458	3.8264	2.1739	3.1171	1.1053		1.7542	2.1505	2.5888	3.2126	4.1289	3.5166
H11	3.9597	4.5061	3.5974	4.8653	3.2643	4.1234	2.1459	2.5393	1.1094	1.7542		2.1397	2.4608	3.3024	4.1899	3.6867
C12	4.3076	5.2271	3.8900	4.8196	3.6605	4.5143	2.5649	2.9023	1.5241	2.1505	2.1397		1.0977	1.3427	2.1275	2.1310
H13	5.1300	5.9974	4.5406	5.6821	4.6297	5.5378	3.5289	3.8644	2.2198	2.5888	2.4608	1.0977		2.1068	2.4452	3.0942
C14	4.7067	5.7279	4.4895	4.9662	3.9359	4.5837	2.9863	3.0764	2.5583	3.2126	3.3024	1.3427	2.1068		1.0927	1.0930
H15	5.7189	6.7639	5.4453	5.8930	5.0086	5.6225	4.0758	4.0892	3.5478	4.1289	4.1899	2.1275	2.4452	1.0927		1.8622
H16	4.3107	5.3350	4.3412	4.4417	3.4083	3.8595	2.6760	2.6558	2.8341	3.5166	3.6867	2.1310	3.0942	1.0930	1.8622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.678	C1	C5	C7	128.164
H2	C1	H3	107.773	H2	C1	H4	106.284
H2	C1	C5	110.885	H3	C1	H4	107.690
H3	C1	C5	113.148	H4	C1	C5	110.754
C5	C7	H8	117.566	C5	C7	C9	127.958
H6	C5	C7	117.158	C7	C9	H10	111.221
C7	C9	H11	108.778	C7	C9	C12	115.179
H8	C7	C9	114.475	C9	C12	H13	114.732
C9	C12	C14	126.231	H10	C9	H11	104.755
H10	C9	C12	108.695	H11	C9	C12	107.641
C12	C14	H15	121.416	C12	C14	H16	121.724
H13	C12	C14	119.036	H15	C14	H16	116.859

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

using model chemistry: BLYP/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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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	-0.319
2	H	0.103
3	H	0.098
4	H	0.105
5	C	-0.043
6	H	0.059
7	C	-0.038
8	H	0.061
9	C	-0.215
10	H	0.094
11	H	0.096
12	C	-0.013
13	H	0.058
14	C	-0.201
15	H	0.073
16	H	0.080

	x	y	z	Total
	-0.402	0.354	-0.093	0.544
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	219.834
(<r²>)^1/2	14.827

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

using model chemistry: BLYP/6-31G**

States and conformations

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