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	hartrees
Energy at 0K	-233.075459
Energy at 298.15K	-233.085504
HF Energy	-233.075459
Nuclear repulsion energy	218.098144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3367	3052	20.15
2	A	3296	2987	31.25
3	A	3293	2985	18.91
4	A	3274	2967	29.92
5	A	3269	2963	18.44
6	A	3254	2950	10.78
7	A	3203	2903	16.52
8	A	3196	2896	29.81
9	A	3158	2862	34.85
10	A	3143	2849	34.53
11	A	1872	1697	2.92
12	A	1839	1666	20.18
13	A	1613	1462	8.19
14	A	1601	1452	6.57
15	A	1600	1450	3.09
16	A	1570	1423	4.45
17	A	1561	1415	4.33
18	A	1529	1385	2.39
19	A	1467	1329	9.93
20	A	1434	1300	1.21
21	A	1395	1264	0.50
22	A	1336	1211	1.72
23	A	1222	1107	3.41
24	A	1180	1069	6.03
25	A	1173	1064	7.38
26	A	1137	1031	8.24
27	A	1123	1018	1.09
28	A	1080	979	17.19
29	A	1071	971	38.80
30	A	1027	931	3.82
31	A	973	882	4.69
32	A	937	849	6.96
33	A	793	719	29.34
34	A	651	590	7.61
35	A	609	552	0.85
36	A	568	515	11.46
37	A	436	395	0.60
38	A	308	279	0.02
39	A	226	205	0.23
40	A	145	131	0.07
41	A	135	122	0.25
42	A	46	41	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	-0.065	-0.762
H2	-3.268	0.433	-0.534
H3	-1.776	0.565	-1.439
H4	-2.583	-0.978	-1.292
C5	-1.586	-0.386	0.499
H6	-2.103	-1.044	1.176
C7	-0.395	0.027	0.875
H8	-0.032	-0.331	1.821
C9	0.539	0.958	0.154
H10	0.068	1.390	-0.719
H11	0.749	1.801	0.809
C12	1.864	0.366	-0.264
H13	2.598	1.081	-0.592
C14	2.191	-0.905	-0.278
H15	3.163	-1.219	-0.605
H16	1.507	-1.672	0.028

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0851	1.0787	1.0847	1.5000	2.1831	2.5376	3.4695	3.1825	2.8070	3.9298	4.2476	5.0645	4.6254	5.6168	4.2361
H2	1.0851		1.7502	1.7423	2.1370	2.5417	3.2253	4.0749	3.9040	3.4757	4.4510	5.1399	5.9024	5.6264	6.6403	5.2489
H3	1.0787	1.7502		1.7476	2.1667	3.0870	2.7472	3.8043	2.8372	2.1444	3.5992	3.8302	4.4851	4.3868	5.3169	4.2349
H4	1.0847	1.7423	1.7476		2.1337	2.5149	3.2393	4.0770	3.9481	3.6006	4.8207	4.7584	5.6192	4.8811	5.7920	4.3539
C5	1.5000	2.1370	2.1667	2.1337		1.0762	1.3153	2.0415	2.5377	2.7153	3.2140	3.6126	4.5661	3.8906	4.9462	3.3827
H6	2.1831	2.5417	3.0870	2.5149	1.0762		2.0384	2.2838	3.4685	3.7719	4.0448	4.4497	5.4537	4.5353	5.5618	3.8400
C7	2.5376	3.2253	2.7472	3.2393	1.3153	2.0384		1.0755	1.5026	2.1475	2.1115	2.5527	3.4961	2.9807	4.0501	2.6874
H8	3.4695	4.0749	3.8043	4.0770	2.0415	2.2838	1.0755		2.1833	3.0701	2.4858	2.9032	3.8387	3.1104	4.1086	2.7166
C9	3.1825	3.9040	2.8372	3.9481	2.5377	3.4685	1.5026	2.1833		1.0820	1.0874	1.5110	2.1941	2.5276	3.4934	2.8055
H10	2.8070	3.4757	2.1444	3.6006	2.7153	3.7719	2.1475	3.0701	1.0820		1.7227	2.1171	2.5521	3.1573	4.0494	3.4646
H11	3.9298	4.4510	3.5992	4.8207	3.2140	4.0448	2.1115	2.4858	1.0874	1.7227		2.1103	2.4291	3.2528	4.1163	3.6388
C12	4.2476	5.1399	3.8302	4.7584	3.6126	4.4497	2.5527	2.9032	1.5110	2.1171	2.1103		1.0760	1.3124	2.0771	2.0891
H13	5.0645	5.9024	4.4851	5.6192	4.5661	5.4537	3.4961	3.8387	2.1941	2.5521	2.4291	1.0760		2.0517	2.3682	3.0252
C14	4.6254	5.6264	4.3868	4.8811	3.8906	4.5353	2.9807	3.1104	2.5276	3.1573	3.2528	1.3124	2.0517		1.0727	1.0716
H15	5.6168	6.6403	5.3169	5.7920	4.9462	5.5618	4.0501	4.1086	3.4934	4.0494	4.1163	2.0771	2.3682	1.0727		1.8296
H16	4.2361	5.2489	4.2349	4.3539	3.3827	3.8400	2.6874	2.7166	2.8055	3.4646	3.6388	2.0891	3.0252	1.0716	1.8296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.862	C1	C5	C7	128.560
H2	C1	H3	107.966	H2	C1	H4	106.828
H2	C1	C5	110.486	H3	C1	H4	107.753
H3	C1	C5	113.311	H4	C1	C5	110.243
C5	C7	H8	116.923	C5	C7	C9	128.339
H6	C5	C7	116.578	C7	C9	H10	111.337
C7	C9	H11	108.158	C7	C9	C12	115.785
H8	C7	C9	114.735	C9	C12	H13	114.980
C9	C12	C14	126.936	H10	C9	H11	105.137
H10	C9	C12	108.332	H11	C9	C12	107.497
C12	C14	H15	120.793	C12	C14	H16	122.076
H13	C12	C14	118.080	H15	C14	H16	117.131

All results from a given calculation for C₆H₁₀ (1,4-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	C	-0.144
2	H	0.062
3	H	0.055
4	H	0.063
5	C	-0.086
6	H	0.067
7	C	-0.148
8	H	0.079
9	C	0.053
10	H	0.048
11	H	0.055
12	C	-0.147
13	H	0.064
14	C	-0.154
15	H	0.072
16	H	0.060

	x	y	z	Total
	-0.335	0.335	-0.191	0.511
CHELPG
AIM
ESP

	x	y	z
x	12.532	0.099	0.445
y	0.099	10.204	-0.015
z	0.445	-0.015	8.461

<r²>	213.843
(<r²>)^1/2	14.623

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

using model chemistry: HF/Def2TZVPP

States and conformations

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