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	hartrees
Energy at 0K	-233.076059
Energy at 298.15K	-233.086323
HF Energy	-233.076059
Nuclear repulsion energy	217.447569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3066	18.63
2	A'	3357	3043	3.30
3	A'	3292	2984	32.35
4	A'	3282	2975	9.05
5	A'	3261	2956	9.73
6	A'	3220	2919	59.97
7	A'	3167	2871	25.00
8	A'	3138	2845	38.02
9	A'	1872	1697	15.60
10	A'	1790	1622	5.05
11	A'	1633	1480	5.27
12	A'	1596	1447	5.05
13	A'	1595	1446	13.03
14	A'	1544	1400	2.94
15	A'	1519	1377	2.27
16	A'	1511	1370	7.83
17	A'	1436	1301	0.22
18	A'	1407	1276	8.90
19	A'	1259	1141	0.84
20	A'	1158	1050	3.53
21	A'	1114	1009	3.97
22	A'	990	898	2.24
23	A'	849	769	3.67
24	A'	762	690	3.91
25	A'	454	411	0.99
26	A'	298	270	2.73
27	A'	201	182	0.32
28	A"	3235	2933	43.33
29	A"	3153	2858	21.43
30	A"	1622	1470	6.61
31	A"	1415	1283	0.89
32	A"	1209	1096	3.79
33	A"	1148	1041	9.27
34	A"	1115	1011	0.40
35	A"	1062	963	61.32
36	A"	911	825	6.17
37	A"	829	752	0.34
38	A"	683	619	30.70
39	A"	427	387	0.30
40	A"	329	298	0.07
41	A"	113	103	0.24
42	A"	84	76	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	-2.010	1.229	0.000
C2	-1.193	0.528	0.000
H3	-0.016	2.178	0.000
C4	0.000	1.102	0.000
H5	1.484	-0.517	0.000
C6	1.352	0.542	0.000
H7	3.412	0.875	0.000
H8	2.360	2.373	0.000
C9	2.428	1.301	0.000
H10	-2.352	-0.990	0.860
H11	-2.352	-0.990	-0.860
C12	-1.693	-0.895	0.000
H13	-1.299	-2.999	0.000
H14	-0.102	-2.084	-0.879
H15	-0.102	-2.084	0.879
C16	-0.732	-2.076	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0764	2.2083	2.0135	3.9055	3.4309	5.4331	4.5170	4.4385	2.4043	2.4043	2.1472	4.2866	3.9228	3.9228	3.5431
C2	1.0764		2.0270	1.3240	2.8734	2.5446	4.6178	4.0035	3.7028	2.0948	2.0948	1.5083	3.5279	2.9640	2.9640	2.6441
H3	2.2083	2.0270		1.0755	3.0838	2.1326	3.6669	2.3838	2.5965	4.0295	4.0295	3.5012	5.3334	4.3528	4.3528	4.3138
C4	2.0135	1.3240	1.0755		2.1965	1.4637	3.4196	2.6804	2.4365	3.2637	3.2637	2.6188	4.3021	3.3074	3.3074	3.2617
H5	3.9055	2.8734	3.0838	2.1965		1.0663	2.3776	3.0193	2.0483	3.9601	3.9601	3.2002	3.7295	2.3972	2.3972	2.7100
C6	3.4309	2.5446	2.1326	1.4637	1.0663		2.0870	2.0907	1.3176	4.0995	4.0995	3.3671	4.4228	3.1275	3.1275	3.3457
H7	5.4331	4.6178	3.6669	3.4196	2.3776	2.0870		1.8303	1.0720	6.1193	6.1193	5.4037	6.0994	4.6774	4.6774	5.0874
H8	4.5170	4.0035	2.3838	2.6804	3.0193	2.0907	1.8303		1.0739	5.8530	5.8530	5.2069	6.4997	5.1674	5.1674	5.4180
C9	4.4385	3.7028	2.5965	2.4365	2.0483	1.3176	1.0720	1.0739		5.3707	5.3707	4.6704	5.6907	4.3170	4.3170	4.6253
H10	2.4043	2.0948	4.0295	3.2637	3.9601	4.0995	6.1193	5.8530	5.3707		1.7199	1.0874	2.4253	3.0472	2.5023	2.1315
H11	2.4043	2.0948	4.0295	3.2637	3.9601	4.0995	6.1193	5.8530	5.3707	1.7199		1.0874	2.4253	2.5023	3.0472	2.1315
C12	2.1472	1.5083	3.5012	2.6188	3.2002	3.3671	5.4037	5.2069	4.6704	1.0874	1.0874		2.1402	2.1727	2.1727	1.5229
H13	4.2866	3.5279	5.3334	4.3021	3.7295	4.4228	6.0994	6.4997	5.6907	2.4253	2.4253	2.1402		1.7444	1.7444	1.0831
H14	3.9228	2.9640	4.3528	3.3074	2.3972	3.1275	4.6774	5.1674	4.3170	3.0472	2.5023	2.1727	1.7444		1.7584	1.0817
H15	3.9228	2.9640	4.3528	3.3074	2.3972	3.1275	4.6774	5.1674	4.3170	2.5023	3.0472	2.1727	1.7444	1.7584		1.0817
C16	3.5431	2.6441	4.3138	3.2617	2.7100	3.3457	5.0874	5.4180	4.6253	2.1315	2.1315	1.5229	1.0831	1.0817	1.0817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	113.627	H1	C2	C12	111.247
C2	C4	H3	114.904	C2	C4	C6	131.727
C2	C12	H10	106.483	C2	C12	H11	106.483
C2	C12	C16	121.458	H3	C4	C6	113.369
C4	C2	C12	135.126	C4	C6	H5	119.674
C4	C6	C9	122.251	H5	C6	C9	118.075
C6	C9	H7	121.368	C6	C9	H8	121.570
H7	C9	H8	117.062	H10	C12	H11	104.520
H10	C12	C16	108.334	H11	C12	C16	108.334
C12	C16	H13	109.264	C12	C16	H14	111.946
C12	C16	H15	111.946	H13	C16	H14	107.372
H13	C16	H15	107.372	H14	C16	H15	108.736

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

using model chemistry: HF/Def2TZVPP

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	0.065
2	C	-0.116
3	H	0.062
4	C	-0.061
5	H	0.071
6	C	-0.096
7	H	0.071
8	H	0.054
9	C	-0.138
10	H	0.041
11	H	0.041
12	C	0.024
13	H	0.075
14	H	0.055
15	H	0.055
16	C	-0.203

	x	y	z	Total
	-0.519	-0.480	0.000	0.707
CHELPG
AIM
ESP

	x	y	z
x	15.456	2.815	0.000
y	2.815	10.766	0.000
z	0.000	0.000	7.387

<r²>	218.557
(<r²>)^1/2	14.784

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

using model chemistry: HF/Def2TZVPP

States and conformations

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