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	hartrees
Energy at 0K	-234.712574
Energy at 298.15K	-234.722244
HF Energy	-234.712574
Nuclear repulsion energy	217.453783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3101	14.07
2	A	3145	3027	27.82
3	A	3142	3025	12.92
4	A	3125	3008	32.55
5	A	3123	3006	7.99
6	A	3109	2993	4.76
7	A	3058	2944	17.32
8	A	3038	2925	15.68
9	A	3021	2908	23.95
10	A	2992	2880	23.66
11	A	1726	1662	2.98
12	A	1704	1641	19.08
13	A	1494	1438	8.39
14	A	1484	1428	4.92
15	A	1473	1418	8.41
16	A	1455	1400	3.72
17	A	1439	1385	9.36
18	A	1410	1357	2.32
19	A	1345	1295	3.94
20	A	1330	1280	0.66
21	A	1297	1248	0.40
22	A	1233	1187	1.98
23	A	1132	1090	3.25
24	A	1095	1054	8.04
25	A	1069	1029	1.71
26	A	1039	1000	11.41
27	A	1020	982	0.55
28	A	1003	966	1.78
29	A	967	931	24.46
30	A	950	914	21.65
31	A	918	884	4.59
32	A	879	846	4.48
33	A	730	703	28.97
34	A	606	583	7.18
35	A	570	549	1.62
36	A	528	508	12.50
37	A	402	387	0.36
38	A	286	275	0.02
39	A	209	201	0.14
40	A	142	137	0.26
41	A	133	128	0.12
42	A	43	41	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.322	-0.041	-0.765
H2	-3.269	0.452	-0.529
H3	-1.752	0.621	-1.414
H4	-2.572	-0.937	-1.339
C5	-1.588	-0.408	0.488
H6	-2.113	-1.097	1.143
C7	-0.385	0.005	0.884
H8	-0.008	-0.382	1.825
C9	0.536	0.960	0.182
H10	0.048	1.414	-0.684
H11	0.750	1.798	0.856
C12	1.859	0.380	-0.261
H13	2.596	1.109	-0.584
C14	2.181	-0.907	-0.300
H15	3.155	-1.229	-0.643
H16	1.485	-1.678	0.003

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0934	1.0883	1.0930	1.4984	2.1910	2.5441	3.4898	3.1731	2.7819	3.9305	4.2321	5.0544	4.6088	5.6055	4.2149
H2	1.0934		1.7641	1.7525	2.1455	2.5563	3.2427	4.1076	3.9045	3.4571	4.4593	5.1355	5.9025	5.6214	6.6412	5.2369
H3	1.0883	1.7641		1.7621	2.1690	3.1017	2.7435	3.8128	2.8102	2.0975	3.5774	3.7981	4.4538	4.3638	5.3005	4.2160
H4	1.0930	1.7525	1.7621		2.1422	2.5297	3.2573	4.1100	3.9461	3.5799	4.8306	4.7461	5.6093	4.8648	5.7760	4.3370
C5	1.4984	2.1455	2.1690	2.1422		1.0860	1.3315	2.0692	2.5447	2.7145	3.2353	3.6140	4.5778	3.8821	4.9441	3.3603
H6	2.1910	2.5563	3.1017	2.5297	1.0860		2.0656	2.3248	3.4888	3.7831	4.0817	4.4640	5.4794	4.5334	5.5635	3.8188
C7	2.5441	3.2427	2.7435	3.2573	1.3315	2.0656		1.0854	1.5009	2.1518	2.1225	2.5469	3.5015	2.9690	4.0475	2.6658
H8	3.4898	4.1076	3.8128	4.1100	2.0692	2.3248	1.0854		2.1903	3.0863	2.5037	2.9018	3.8484	3.0957	4.1004	2.6891
C9	3.1731	3.9045	2.8102	3.9461	2.5447	3.4888	1.5009	2.1903		1.0932	1.0968	1.5109	2.2031	2.5342	3.5112	2.8094
H10	2.7819	3.4571	2.0975	3.5799	2.7145	3.7831	2.1518	3.0863	1.0932		1.7361	2.1279	2.5688	3.1752	4.0790	3.4783
H11	3.9305	4.4593	3.5774	4.8306	3.2353	4.0817	2.1225	2.5037	1.0968	1.7361		2.1193	2.4412	3.2715	4.1468	3.6546
C12	4.2321	5.1355	3.7981	4.7461	3.6140	4.4640	2.5469	2.9018	1.5109	2.1279	2.1193		1.0860	1.3269	2.1006	2.1082
H13	5.0544	5.9025	4.4538	5.6093	4.5778	5.4794	3.5015	3.8484	2.2031	2.5688	2.4412	1.0860		2.0775	2.4041	3.0571
C14	4.6088	5.6214	4.3638	4.8648	3.8821	4.5334	2.9690	3.0957	2.5342	3.1752	3.2715	1.3269	2.0775		1.0817	1.0818
H15	5.6055	6.6412	5.3005	5.7760	4.9441	5.5635	4.0475	4.1004	3.5112	4.0790	4.1468	2.1006	2.4041	1.0817		1.8456
H16	4.2149	5.2369	4.2160	4.3370	3.3603	3.8188	2.6658	2.6891	2.8094	3.4783	3.6546	2.1082	3.0571	1.0818	1.8456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.008	C1	C5	C7	127.957
H2	C1	H3	107.920	H2	C1	H4	106.558
H2	C1	C5	110.776	H3	C1	H4	107.770
H3	C1	C5	113.013	H4	C1	C5	110.535
C5	C7	H8	117.407	C5	C7	C9	127.798
H6	C5	C7	117.034	C7	C9	H10	111.123
C7	C9	H11	108.583	C7	C9	C12	115.475
H8	C7	C9	114.795	C9	C12	H13	115.087
C9	C12	C14	126.386	H10	C9	H11	104.884
H10	C9	C12	108.532	H11	C9	C12	107.662
C12	C14	H15	121.082	C12	C14	H16	121.826
H13	C12	C14	118.524	H15	C14	H16	117.092

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

using model chemistry: B3LYP/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	C	-0.215
2	H	0.087
3	H	0.071
4	H	0.087
5	C	-0.113
6	H	0.098
7	C	-0.161
8	H	0.112
9	C	-0.018
10	H	0.059
11	H	0.073
12	C	-0.145
13	H	0.095
14	C	-0.222
15	H	0.100
16	H	0.093

	x	y	z	Total
	-0.375	0.358	-0.193	0.553
CHELPG
AIM
ESP

	x	y	z
x	13.283	0.127	0.378
y	0.127	10.554	-0.095
z	0.378	-0.095	8.926

<r²>	214.058
(<r²>)^1/2	14.631

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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