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	hartrees
Energy at 0K	-233.072259
Energy at 298.15K	-233.082054
HF Energy	-233.072259
Nuclear repulsion energy	212.123309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3015	43.45
2	A'	3305	3003	26.12
3	A'	3283	2983	13.22
4	A'	3277	2978	18.94
5	A'	3258	2961	10.48
6	A'	3234	2939	20.10
7	A'	3163	2874	42.69
8	A'	3157	2869	55.52
9	A'	1886	1714	4.38
10	A'	1821	1655	2.91
11	A'	1614	1467	8.17
12	A'	1610	1463	12.67
13	A'	1565	1422	5.12
14	A'	1539	1398	6.54
15	A'	1532	1392	4.17
16	A'	1449	1317	1.74
17	A'	1423	1293	2.65
18	A'	1376	1250	0.87
19	A'	1261	1146	0.01
20	A'	1175	1067	0.40
21	A'	1113	1011	0.68
22	A'	998	907	14.06
23	A'	969	881	8.47
24	A'	639	581	5.59
25	A'	494	449	0.42
26	A'	342	311	1.84
27	A'	163	148	0.60
28	A"	3202	2909	38.68
29	A"	3201	2908	27.82
30	A"	1604	1457	7.43
31	A"	1599	1453	6.18
32	A"	1172	1065	3.20
33	A"	1166	1060	4.17
34	A"	1121	1019	21.25
35	A"	1080	981	26.07
36	A"	932	847	8.97
37	A"	792	720	24.86
38	A"	482	438	3.82
39	A"	219	199	0.93
40	A"	215	195	0.65
41	A"	117	106	0.28
42	A"	99	90	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.226	2.862	0.000
H2	1.286	2.613	0.000
H3	0.008	3.459	0.878
H4	0.008	3.459	-0.878
C5	1.064	-2.405	0.000
H6	1.748	-1.569	0.000
H7	1.266	-2.999	-0.879
H8	1.266	-2.999	0.879
C9	-0.324	-1.965	0.000
H10	-1.032	-2.708	0.000
C11	-0.770	-0.697	0.000
H12	-1.782	-0.582	0.000
C13	0.000	0.433	0.000
H14	1.008	0.385	0.000
C15	-0.561	1.643	0.000
H16	-1.586	1.720	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0887	1.0846	1.0846	5.3332	4.6846	6.0168	6.0168	4.8581	5.7100	3.6956	3.9863	2.4388	2.5976	1.4504	2.1410
H2	1.0887		1.7665	1.7665	5.0235	4.2076	5.6809	5.6809	4.8533	5.8044	3.8971	4.4298	2.5310	2.2458	2.0863	3.0072
H3	1.0846	1.7665		1.7570	6.0234	5.3926	6.8104	6.5797	5.5053	6.3159	4.3190	4.5064	3.1509	3.3504	2.0961	2.5170
H4	1.0846	1.7665	1.7570		6.0234	5.3926	6.5797	6.8104	5.5053	6.3159	4.3190	4.5064	3.1509	3.3504	2.0961	2.5170
C5	5.3332	5.0235	6.0234	6.0234		1.0803	1.0798	1.0798	1.4561	2.1178	2.5067	3.3805	3.0316	2.7906	4.3627	4.9034
H6	4.6846	4.2076	5.3926	5.3926	1.0803		1.7468	1.7468	2.1093	3.0041	2.6648	3.6656	2.6578	2.0888	3.9559	4.6830
H7	6.0168	5.6809	6.8104	6.5797	1.0798	1.7468		1.7582	2.0899	2.4770	3.1964	3.9882	3.7625	3.5057	5.0657	5.5835
H8	6.0168	5.6809	6.5797	6.8104	1.0798	1.7468	1.7582		2.0899	2.4770	3.1964	3.9882	3.7625	3.5057	5.0657	5.5835
C9	4.8581	4.8533	5.5053	5.5053	1.4561	2.1093	2.0899	2.0899		1.0263	1.3445	2.0103	2.4204	2.7014	3.6164	3.8957
H10	5.7100	5.8044	6.3159	6.3159	2.1178	3.0041	2.4770	2.4770	1.0263		2.0280	2.2549	3.3066	3.7053	4.3769	4.4630
C11	3.6956	3.8971	4.3190	4.3190	2.5067	2.6648	3.1964	3.1964	1.3445	2.0280		1.0185	1.3680	2.0820	2.3497	2.5513
H12	3.9863	4.4298	4.5064	4.5064	3.3805	3.6656	3.9882	3.9882	2.0103	2.2549	1.0185		2.0511	2.9534	2.5382	2.3106
C13	2.4388	2.5310	3.1509	3.1509	3.0316	2.6578	3.7625	3.7625	2.4204	3.3066	1.3680	2.0511		1.0096	1.3338	2.0422
H14	2.5976	2.2458	3.3504	3.3504	2.7906	2.0888	3.5057	3.5057	2.7014	3.7053	2.0820	2.9534	1.0096		2.0119	2.9177
C15	1.4504	2.0863	2.0961	2.0961	4.3627	3.9559	5.0657	5.0657	3.6164	4.3769	2.3497	2.5382	1.3338	2.0119		1.0273
H16	2.1410	3.0072	2.5170	2.5170	4.9034	4.6830	5.5835	5.5835	3.8957	4.4630	2.5513	2.3106	2.0422	2.9177	1.0273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	122.255	C1	C15	H16	118.561
H2	C1	H3	108.736	H2	C1	H4	108.736
H2	C1	C15	109.681	H3	C1	H4	108.181
H3	C1	C15	110.725	H4	C1	C15	110.725
C5	C9	H10	116.033	C5	C9	C11	126.987
H6	C5	H7	107.930	H6	C5	H8	107.930
H6	C5	C9	111.668	H7	C5	H8	109.006
H7	C5	C9	110.114	H8	C5	C9	110.114
C9	C11	H12	115.898	C9	C11	C13	126.331
H10	C9	C11	116.979	C11	C13	H14	121.514
C11	C13	C15	120.847	H12	C11	C13	117.772
C13	C15	H16	119.184	H14	C13	C15	117.640

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,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	C	-0.291
2	H	0.096
3	H	0.090
4	H	0.090
5	C	-0.270
6	H	0.091
7	H	0.090
8	H	0.090
9	C	-0.093
10	H	0.107
11	C	-0.133
12	H	0.099
13	C	-0.130
14	H	0.112
15	C	-0.052
16	H	0.104

	x	y	z	Total
	0.228	0.176	0.000	0.288
CHELPG
AIM
ESP

	x	y	z
x	9.080	-1.851	0.000
y	-1.851	17.440	0.000
z	0.000	0.000	7.098

<r²>	258.961
(<r²>)^1/2	16.092

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

using model chemistry: HF/TZVP

States and conformations

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