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	hartrees
Energy at 0K	-234.487103
Energy at 298.15K	-234.496689
Nuclear repulsion energy	217.852038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3116	17.02
2	A	3181	3037	36.66
3	A	3177	3033	13.08
4	A	3163	3020	20.62
5	A	3161	3019	18.45
6	A	3151	3009	1.04
7	A	3112	2972	18.48
8	A	3082	2943	16.72
9	A	3053	2915	24.38
10	A	3030	2893	25.75
11	A	1766	1686	2.23
12	A	1741	1662	14.46
13	A	1492	1425	6.71
14	A	1486	1419	5.08
15	A	1473	1406	5.72
16	A	1448	1382	5.89
17	A	1437	1372	6.34
18	A	1399	1336	3.02
19	A	1339	1279	5.35
20	A	1325	1265	0.93
21	A	1293	1235	0.43
22	A	1223	1168	1.96
23	A	1131	1080	2.80
24	A	1086	1037	9.36
25	A	1059	1011	0.42
26	A	1040	993	10.78
27	A	1014	968	0.40
28	A	1002	957	1.97
29	A	968	924	9.89
30	A	943	900	27.01
31	A	931	889	4.90
32	A	889	848	3.71
33	A	732	699	25.59
34	A	601	573	7.13
35	A	565	540	1.98
36	A	520	497	12.38
37	A	396	378	0.43
38	A	266	254	0.04
39	A	207	197	0.08
40	A	141	135	0.21
41	A	129	123	0.26
42	A	40	39	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	-0.021	-0.757
H2	-3.263	0.455	-0.505
H3	-1.744	0.670	-1.382
H4	-2.551	-0.899	-1.365
C5	-1.571	-0.423	0.479
H6	-2.092	-1.136	1.115
C7	-0.367	-0.010	0.882
H8	0.024	-0.423	1.810
C9	0.539	0.966	0.200
H10	0.041	1.443	-0.652
H11	0.761	1.789	0.895
C12	1.847	0.384	-0.265
H13	2.591	1.111	-0.586
C14	2.144	-0.911	-0.314
H15	3.110	-1.256	-0.667
H16	1.427	-1.667	-0.012

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0951	1.0904	1.0948	1.4943	2.1899	2.5409	3.4919	3.1629	2.7707	3.9284	4.2049	5.0326	4.5625	5.5583	4.1497
H2	1.0951		1.7670	1.7549	2.1447	2.5550	3.2437	4.1148	3.9003	3.4510	4.4644	5.1159	5.8913	5.5795	6.5998	5.1706
H3	1.0904	1.7670		1.7648	2.1655	3.1022	2.7360	3.8096	2.7938	2.0776	3.5656	3.7720	4.4301	4.3309	5.2708	4.1709
H4	1.0948	1.7549	1.7648		2.1412	2.5334	3.2564	4.1152	3.9340	3.5649	4.8270	4.7114	5.5758	4.8106	5.7143	4.2708
C5	1.4943	2.1447	2.1655	2.1412		1.0886	1.3348	2.0776	2.5418	2.7123	3.2412	3.5899	4.5620	3.8297	4.8900	3.2823
H6	2.1899	2.5550	3.1022	2.5334	1.0886		2.0725	2.3382	3.4899	3.7843	4.0920	4.4417	5.4657	4.4759	5.4992	3.7322
C7	2.5409	3.2437	2.7360	3.2564	1.3348	2.0725		1.0885	1.4967	2.1516	2.1239	2.5246	3.4878	2.9237	4.0047	2.6003
H8	3.4919	4.1148	3.8096	4.1152	2.0776	2.3382	1.0885		2.1878	3.0887	2.5046	2.8771	3.8317	3.0403	4.0430	2.6138
C9	3.1629	3.9003	2.7938	3.9340	2.5418	3.4899	1.4967	2.1878		1.0959	1.0990	1.5052	2.2024	2.5226	3.5066	2.7869
H10	2.7707	3.4510	2.0776	3.5649	2.7123	3.7843	2.1516	3.0887	1.0959		1.7406	2.1293	2.5731	3.1743	4.0867	3.4643
H11	3.9284	4.4644	3.5656	4.8270	3.2412	4.0920	2.1239	2.5046	1.0990	1.7406		2.1201	2.4492	3.2649	4.1496	3.6339
C12	4.2049	5.1159	3.7720	4.7114	3.5899	4.4417	2.5246	2.8771	1.5052	2.1293	2.1201		1.0888	1.3294	2.1083	2.1090
H13	5.0326	5.8913	4.4301	5.5758	4.5620	5.4657	3.4878	3.8317	2.2024	2.5731	2.4492	1.0888		2.0884	2.4242	3.0665
C14	4.5625	5.5795	4.3309	4.8106	3.8297	4.4759	2.9237	3.0403	2.5226	3.1743	3.2649	1.3294	2.0884		1.0843	1.0854
H15	5.5583	6.5998	5.2708	5.7143	4.8900	5.4992	4.0047	4.0430	3.5066	4.0867	4.1496	2.1083	2.4242	1.0843		1.8521
H16	4.1497	5.1706	4.1709	4.2708	3.2823	3.7322	2.6003	2.6138	2.7869	3.4643	3.6339	2.1090	3.0665	1.0854	1.8521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.055	C1	C5	C7	127.737
H2	C1	H3	107.902	H2	C1	H4	106.519
H2	C1	C5	110.897	H3	C1	H4	107.724
H3	C1	C5	112.888	H4	C1	C5	110.641
C5	C7	H8	117.683	C5	C7	C9	127.616
H6	C5	C7	117.207	C7	C9	H10	111.237
C7	C9	H11	108.849	C7	C9	C12	114.489
H8	C7	C9	114.700	C9	C12	H13	115.270
C9	C12	C14	125.612	H10	C9	H11	104.935
H10	C9	C12	108.867	H11	C9	C12	107.980
C12	C14	H15	121.396	C12	C14	H16	121.380
H13	C12	C14	119.117	H15	C14	H16	117.223

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

using model chemistry: B1B95/6-31G**

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	-0.396
2	H	0.133
3	H	0.125
4	H	0.135
5	C	-0.092
6	H	0.103
7	C	-0.094
8	H	0.109
9	C	-0.285
10	H	0.129
11	H	0.134
12	C	-0.067
13	H	0.103
14	C	-0.260
15	H	0.109
16	H	0.114

	x	y	z	Total
	-0.375	0.319	-0.128	0.509
CHELPG
AIM
ESP

	x	y	z
x	11.774	0.323	0.274
y	0.323	9.170	-0.212
z	0.274	-0.212	7.007

<r²>	211.844
(<r²>)^1/2	14.555

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

using model chemistry: B1B95/6-31G**

States and conformations

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