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	hartrees
Energy at 0K	-233.069491
Energy at 298.15K	-233.079248
HF Energy	-233.069491
Nuclear repulsion energy	214.127686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3034	54.49
2	A'	3331	3026	0.00
3	A'	3291	2990	0.00
4	A'	3288	2987	44.47
5	A'	3264	2966	23.54
6	A'	3260	2962	0.00
7	A'	3163	2874	0.42
8	A'	3163	2874	89.02
9	A'	1881	1709	0.00
10	A'	1809	1644	12.88
11	A'	1612	1465	0.00
12	A'	1610	1462	17.92
13	A'	1592	1446	0.00
14	A'	1553	1411	3.83
15	A'	1537	1396	0.00
16	A'	1493	1356	13.07
17	A'	1410	1281	0.00
18	A'	1374	1248	1.12
19	A'	1259	1144	0.00
20	A'	1174	1066	0.67
21	A'	1069	971	0.00
22	A'	976	887	24.09
23	A'	958	870	0.00
24	A'	676	614	0.00
25	A'	559	508	16.56
26	A'	290	263	0.00
27	A'	199	181	0.27
28	A"	3202	2910	52.83
29	A"	3202	2910	11.09
30	A"	1604	1457	13.64
31	A"	1604	1457	0.06
32	A"	1168	1061	0.00
33	A"	1168	1061	6.66
34	A"	1121	1019	3.64
35	A"	1096	996	0.00
36	A"	878	798	0.00
37	A"	766	696	77.11
38	A"	517	469	0.00
39	A"	347	316	0.10
40	A"	119	108	0.00
41	A"	109	99	0.87
42	A"	51	46	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	-0.957	2.471	0.000
C2	-1.098	1.456	0.000
H3	0.890	1.172	0.000
C4	0.000	0.684	0.000
H5	-0.890	-1.172	0.000
C6	-0.000	-0.684	0.000
H7	0.956	-2.471	0.000
C8	1.098	-1.456	0.000
H9	2.520	0.099	0.000
H10	2.991	-1.347	0.881
H11	2.991	-1.347	-0.881
C12	2.474	-0.982	0.000
H13	-2.520	-0.099	0.000
H14	-2.989	1.348	0.883
H15	-2.989	1.348	-0.883
C16	-2.475	0.982	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0247	2.2571	2.0266	3.6432	3.2964	5.2986	4.4316	4.2084	5.5616	5.5616	4.8674	3.0075	2.4844	2.4844	2.1262
C2	1.0247		2.0082	1.3425	2.6360	2.4051	4.4316	3.6474	3.8643	5.0352	5.0352	4.3253	2.1064	2.0898	2.0898	1.4555
H3	2.2571	2.0082		1.0147	2.9428	2.0582	3.6433	2.6361	1.9517	3.3965	3.3965	2.6742	3.6386	3.9822	3.9822	3.3696
C4	2.0266	1.3425	1.0147		2.0581	1.3679	3.2964	2.4052	2.5867	3.7210	3.7210	2.9829	2.6386	3.1873	3.1873	2.4925
H5	3.6432	2.6360	2.9428	2.0581		1.0147	2.2571	2.0082	3.6384	3.9831	3.9831	3.3695	1.9518	3.3973	3.3973	2.6741
C6	3.2964	2.4051	2.0582	1.3679	1.0147		2.0266	1.3425	2.6384	3.1877	3.1877	2.4924	2.5869	3.7211	3.7211	2.9830
H7	5.2986	4.4316	3.6433	3.2964	2.2571	2.0266		1.0247	3.0075	2.4856	2.4856	2.1262	4.2084	5.5619	5.5619	4.8674
C8	4.4316	3.6474	2.6361	2.4052	2.0082	1.3425	1.0247		2.1063	2.0904	2.0904	1.4554	3.8644	5.0353	5.0353	4.3253
H9	4.2084	3.8643	1.9517	2.5867	3.6384	2.6384	3.0075	2.1063		1.7572	1.7572	1.0815	5.0434	5.7177	5.7177	5.0717
H10	5.5616	5.0352	3.3965	3.7210	3.9831	3.1877	2.4856	2.0904	1.7572		1.7620	1.0845	5.7186	6.5596	6.7928	6.0059
H11	5.5616	5.0352	3.3965	3.7210	3.9831	3.1877	2.4856	2.0904	1.7572	1.7620		1.0845	5.7186	6.7928	6.5596	6.0059
C12	4.8674	4.3253	2.6742	2.9829	3.3695	2.4924	2.1262	1.4554	1.0815	1.0845	1.0845		5.0718	6.0054	6.0054	5.3244
H13	3.0075	2.1064	3.6386	2.6386	1.9518	2.5869	4.2084	3.8644	5.0434	5.7186	5.7186	5.0718		1.7592	1.7592	1.0815
H14	2.4844	2.0898	3.9822	3.1873	3.3973	3.7211	5.5619	5.0353	5.7177	6.5596	6.7928	6.0054	1.7592		1.7664	1.0861
H15	2.4844	2.0898	3.9822	3.1873	3.3973	3.7211	5.5619	5.0353	5.7177	6.7928	6.5596	6.0054	1.7592	1.7664		1.0861
C16	2.1262	1.4555	3.3696	2.4925	2.6741	2.9830	4.8674	4.3253	5.0717	6.0059	6.0059	5.3244	1.0815	1.0861	1.0861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.133	H1	C2	C16	116.962
C2	C4	H3	116.156	C2	C4	C6	125.089
C2	C16	H13	111.402	C2	C16	H14	109.775
C2	C16	H15	109.775	H3	C4	C6	118.755
C4	C2	C16	125.904	C4	C6	H5	118.754
C4	C6	C8	125.093	H5	C6	C8	116.153
C6	C8	H7	117.133	C6	C8	C12	125.902
H7	C8	C12	116.966	C8	C12	H9	111.397
C8	C12	H10	109.922	C8	C12	H11	109.922
H9	C12	H10	108.437	H9	C12	H11	108.437
H10	C12	H11	108.662	H13	C16	H14	108.504
H13	C16	H15	108.504	H14	C16	H15	108.826

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)

using model chemistry: HF/TZVP

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	0.107
2	C	-0.099
3	H	0.105
4	C	-0.117
5	H	0.105
6	C	-0.117
7	H	0.107
8	C	-0.099
9	H	0.092
10	H	0.091
11	H	0.091
12	C	-0.270
13	H	0.092
14	H	0.091
15	H	0.091
16	C	-0.270

	x	y	z
x	14.324	-4.503	0.000
y	-4.503	12.041	0.000
z	0.000	0.000	7.103

<r²>	245.865
(<r²>)^1/2	15.680

All results from a given calculation for C6H10 (2,4-Hexadiene, (Z,Z)-)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)