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	hartrees
Energy at 0K	-233.260396
Energy at 298.15K
HF Energy	-233.260396
Nuclear repulsion energy	216.597350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3115	17.49
2	A'	3263	3092	0.30
3	A'	3187	3021	24.28
4	A'	3185	3019	7.29
5	A'	3160	2995	1.56
6	A'	3154	2990	33.04
7	A'	3083	2922	13.67
8	A'	3062	2902	18.58
9	A'	1766	1674	8.04
10	A'	1701	1612	2.30
11	A'	1581	1498	11.49
12	A'	1535	1455	2.86
13	A'	1528	1448	20.21
14	A'	1472	1395	6.84
15	A'	1465	1388	3.60
16	A'	1430	1356	2.30
17	A'	1387	1314	0.10
18	A'	1372	1300	8.39
19	A'	1209	1146	0.27
20	A'	1114	1056	6.47
21	A'	1077	1021	5.25
22	A'	952	903	2.59
23	A'	814	772	4.55
24	A'	738	700	2.17
25	A'	446	422	0.28
26	A'	293	278	2.32
27	A'	212	201	0.51
28	A"	3164	2999	20.85
29	A"	3089	2927	11.21
30	A"	1581	1498	9.81
31	A"	1363	1292	0.06
32	A"	1149	1089	3.88
33	A"	1073	1017	9.45
34	A"	1037	983	0.65
35	A"	979	928	77.61
36	A"	860	815	1.71
37	A"	790	749	5.20
38	A"	637	603	42.68
39	A"	399	378	0.03
40	A"	321	304	0.06
41	A"	82	78	0.30
42	A"	24i	23i	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-2.049	1.280	0.000
C2	-1.223	0.569	0.000
H3	0.037	2.203	0.000
C4	0.000	1.115	0.000
H5	1.386	-0.595	0.000
C6	1.320	0.484	0.000
H7	3.423	0.717	0.000
H8	2.437	2.281	0.000
C9	2.450	1.195	0.000
H10	-2.371	-0.976	0.874
H11	-2.371	-0.976	-0.874
C12	-1.714	-0.860	0.000
H13	-1.219	-2.966	0.000
H14	-0.058	-1.972	-0.891
H15	-0.058	-1.972	0.891
C16	-0.693	-2.006	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0895	2.2811	2.0553	3.9128	3.4612	5.5003	4.5960	4.4994	2.4406	2.4406	2.1662	4.3266	3.9152	3.9152	3.5544
C2	1.0895		2.0639	1.3394	2.8567	2.5444	4.6483	4.0408	3.7261	2.1140	2.1140	1.5109	3.5352	2.9336	2.9336	2.6287
H3	2.2811	2.0639		1.0892	3.1063	2.1451	3.6976	2.4010	2.6151	4.0831	4.0831	3.5286	5.3200	4.2702	4.2702	4.2718
C4	2.0553	1.3394	1.0892		2.2008	1.4628	3.4459	2.7017	2.4514	3.2799	3.2799	2.6147	4.2591	3.2131	3.2131	3.1963
H5	3.9128	2.8567	3.1063	2.2008		1.0810	2.4228	3.0623	2.0825	3.8762	3.8762	3.1106	3.5221	2.1850	2.1850	2.5117
C6	3.4612	2.5444	2.1451	1.4628	1.0810		2.1158	2.1161	1.3352	4.0645	4.0645	3.3179	4.2834	2.9535	2.9535	3.2012
H7	5.5003	4.6483	3.6976	3.4459	2.4228	2.1158		1.8492	1.0840	6.0992	6.0992	5.3730	5.9250	4.4876	4.4876	4.9342
H8	4.5960	4.0408	2.4010	2.7017	3.0623	2.1161	1.8492		1.0863	5.8730	5.8730	5.2053	6.3952	5.0107	5.0107	5.3076
C9	4.4994	3.7261	2.6151	2.4514	2.0825	1.3352	1.0840	1.0863		5.3593	5.3593	4.6432	5.5475	4.1368	4.1368	4.4854
H10	2.4406	2.1140	4.0831	3.2799	3.8762	4.0645	6.0992	5.8730	5.3593		1.7490	1.1003	2.4610	3.0756	2.5186	2.1550
H11	2.4406	2.1140	4.0831	3.2799	3.8762	4.0645	6.0992	5.8730	5.3593	1.7490		1.1003	2.4610	2.5186	3.0756	2.1550
C12	2.1662	1.5109	3.5286	2.6147	3.1106	3.3179	5.3730	5.2053	4.6432	1.1003	1.1003		2.1635	2.1839	2.1839	1.5345
H13	4.3266	3.5352	5.3200	4.2591	3.5221	4.2834	5.9250	6.3952	5.5475	2.4610	2.4610	2.1635		1.7689	1.7689	1.0953
H14	3.9152	2.9336	4.2702	3.2131	2.1850	2.9535	4.4876	5.0107	4.1368	3.0756	2.5186	2.1839	1.7689		1.7816	1.0941
H15	3.9152	2.9336	4.2702	3.2131	2.1850	2.9535	4.4876	5.0107	4.1368	2.5186	3.0756	2.1839	1.7689	1.7816		1.0941
C16	3.5544	2.6287	4.2718	3.1963	2.5117	3.2012	4.9342	5.3076	4.4854	2.1550	2.1550	1.5345	1.0953	1.0941	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.210	H1	C2	C12	111.800
C2	C4	H3	116.007	C2	C4	C6	130.406
C2	C12	H10	107.053	C2	C12	H11	107.053
C2	C12	C16	119.344	H3	C4	C6	113.587
C4	C2	C12	132.991	C4	C6	H5	119.040
C4	C6	C9	122.285	H5	C6	C9	118.675
C6	C9	H7	121.648	C6	C9	H8	121.481
H7	C9	H8	116.870	H10	C12	H11	105.264
H10	C12	C16	108.632	H11	C12	C16	108.632
C12	C16	H13	109.581	C12	C16	H14	111.266
C12	C16	H15	111.266	H13	C16	H14	107.792
H13	C16	H15	107.792	H14	C16	H15	109.018

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: wB97X-D/3-21G*

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	H	0.208
2	C	-0.168
3	H	0.208
4	C	-0.224
5	H	0.222
6	C	-0.239
7	H	0.211
8	H	0.205
9	C	-0.419
10	H	0.228
11	H	0.228
12	C	-0.480
13	H	0.212
14	H	0.215
15	H	0.215
16	C	-0.622

	x	y	z	Total
	-0.514	-0.407	0.000	0.656
CHELPG
AIM
ESP

	x	y	z
x	13.840	2.526	0.000
y	2.526	9.366	0.000
z	0.000	0.000	4.501

<r²>	217.581
(<r²>)^1/2	14.751

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)