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	hartrees
Energy at 0K	-232.917156
Energy at 298.15K	-232.927180
Nuclear repulsion energy	216.670484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3437	3093	39.61
2	A	3356	3020	64.56
3	A	3349	3014	36.63
4	A	3328	2995	30.48
5	A	3323	2991	24.64
6	A	3308	2977	19.66
7	A	3255	2930	36.54
8	A	3255	2929	39.41
9	A	3195	2875	38.07
10	A	3192	2872	62.84
11	A	1872	1685	2.69
12	A	1836	1652	18.44
13	A	1650	1484	15.72
14	A	1639	1475	14.98
15	A	1637	1473	3.55
16	A	1590	1431	5.21
17	A	1582	1424	5.19
18	A	1562	1406	3.00
19	A	1488	1339	2.18
20	A	1450	1305	1.15
21	A	1421	1279	0.88
22	A	1351	1216	1.74
23	A	1243	1119	2.40
24	A	1205	1084	8.67
25	A	1198	1078	4.02
26	A	1149	1034	2.86
27	A	1144	1029	0.90
28	A	1111	999	73.88
29	A	1098	988	14.17
30	A	1050	945	2.61
31	A	988	889	8.59
32	A	949	854	9.75
33	A	808	727	42.85
34	A	663	596	12.91
35	A	617	555	1.36
36	A	579	521	15.09
37	A	438	394	0.25
38	A	307	276	0.12
39	A	227	204	0.28
40	A	137	123	0.10
41	A	120	108	0.37
42	A	42	38	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-2.333	-0.090	-0.769
H2	-3.261	0.433	-0.561
H3	-1.759	0.509	-1.463
H4	-2.593	-1.019	-1.269
C5	-1.590	-0.380	0.514
H6	-2.114	-1.025	1.199
C7	-0.385	0.061	0.889
H8	-0.012	-0.266	1.846
C9	0.543	0.985	0.136
H10	0.060	1.395	-0.743
H11	0.770	1.838	0.772
C12	1.861	0.362	-0.289
H13	2.589	1.064	-0.662
C14	2.182	-0.933	-0.253
H15	3.145	-1.273	-0.586
H16	1.501	-1.683	0.102

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0862	1.0811	1.0859	1.5108	2.1906	2.5625	3.5005	3.2009	2.8159	3.9646	4.2453	5.0559	4.6220	5.6073	4.2418
H2	1.0862		1.7536	1.7480	2.1472	2.5581	3.2429	4.1035	3.9071	3.4623	4.4723	5.1303	5.8848	5.6211	6.6302	5.2534
H3	1.0811	1.7536		1.7508	2.1738	3.0932	2.7605	3.8208	2.8431	2.1472	3.6271	3.8087	4.4556	4.3680	5.2915	4.2287
H4	1.0859	1.7480	1.7508		2.1434	2.5148	3.2706	4.1144	3.9777	3.6243	4.8612	4.7647	5.6171	4.8829	5.7842	4.3680
C5	1.5108	2.1472	2.1738	2.1434		1.0778	1.3364	2.0676	2.5601	2.7294	3.2481	3.6198	4.5744	3.8890	4.9428	3.3797
H6	2.1906	2.5581	3.0932	2.5148	1.0778		2.0651	2.3260	3.4974	3.7889	4.0858	4.4653	5.4720	4.5361	5.5597	3.8346
C7	2.5625	3.2429	2.7605	3.2706	1.3364	2.0651		1.0774	1.5110	2.1546	2.1225	2.5541	3.5005	2.9804	4.0521	2.6864
H8	3.5005	4.1035	3.8208	4.1144	2.0676	2.3260	1.0774		2.1903	3.0768	2.4879	2.9088	3.8499	3.1092	4.1112	2.7093
C9	3.2009	3.9071	2.8431	3.9777	2.5601	3.4974	1.5110	2.1903		1.0838	1.0878	1.5188	2.1969	2.5530	3.5206	2.8352
H10	2.8159	3.4623	2.1472	3.6243	2.7294	3.7889	2.1546	3.0768	1.0838		1.7312	2.1260	2.5518	3.1884	4.0825	3.5023
H11	3.9646	4.4723	3.6271	4.8612	3.2481	4.0858	2.1225	2.4879	1.0878	1.7312		2.1206	2.4419	3.2748	4.1435	3.6580
C12	4.2453	5.1303	3.8087	4.7647	3.6198	4.4653	2.5541	2.9088	1.5188	2.1260	2.1206		1.0779	1.3342	2.1001	2.1125
H13	5.0559	5.8848	4.4556	5.6171	4.5744	5.4720	3.5005	3.8499	2.1969	2.5518	2.4419	1.0779		2.0786	2.4042	3.0518
C14	4.6220	5.6211	4.3680	4.8829	3.8890	4.5361	2.9804	3.1092	2.5530	3.1884	3.2748	1.3342	2.0786		1.0743	1.0738
H15	5.6073	6.6302	5.2915	5.7842	4.9428	5.5597	4.0521	4.1112	3.5206	4.0825	4.1435	2.1001	2.4042	1.0743		1.8290
H16	4.2418	5.2534	4.2287	4.3680	3.3797	3.8346	2.6864	2.7093	2.8352	3.5023	3.6580	2.1125	3.0518	1.0738	1.8290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.583	C1	C5	C7	128.216
H2	C1	H3	108.026	H2	C1	H4	107.172
H2	C1	C5	110.481	H3	C1	H4	107.794
H3	C1	C5	112.965	H4	C1	C5	110.191
C5	C7	H8	117.464	C5	C7	C9	127.975
H6	C5	C7	117.201	C7	C9	H10	111.204
C7	C9	H11	108.421	C7	C9	C12	114.910
H8	C7	C9	114.559	C9	C12	H13	114.497
C9	C12	C14	126.856	H10	C9	H11	105.729
H10	C9	C12	108.387	H11	C9	C12	107.742
C12	C14	H15	120.990	C12	C14	H16	122.266
H13	C12	C14	118.644	H15	C14	H16	116.743

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

using model chemistry: HF/LANL2DZ

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	-0.606
2	H	0.184
3	H	0.179
4	H	0.184
5	C	-0.131
6	H	0.180
7	C	-0.153
8	H	0.196
9	C	-0.386
10	H	0.180
11	H	0.177
12	C	-0.078
13	H	0.179
14	C	-0.485
15	H	0.184
16	H	0.196

	x	y	z	Total
	-0.355	0.337	-0.207	0.532
CHELPG
AIM
ESP

	x	y	z
x	11.047	0.264	0.460
y	0.264	9.160	-0.156
z	0.460	-0.156	6.618

<r²>	216.346
(<r²>)^1/2	14.709

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

using model chemistry: HF/LANL2DZ

States and conformations

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