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	hartrees
Energy at 0K	-234.487008
Energy at 298.15K	-234.496459
Nuclear repulsion energy	211.562793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3036	68.79
2	A'	3190	3029	3.66
3	A'	3177	3016	13.61
4	A'	3174	3013	19.71
5	A'	3165	3005	1.70
6	A'	3153	2993	6.22
7	A'	3064	2908	29.68
8	A'	3059	2904	42.34
9	A'	1772	1682	2.71
10	A'	1727	1639	5.77
11	A'	1522	1445	10.11
12	A'	1517	1440	12.11
13	A'	1464	1390	6.21
14	A'	1439	1366	3.06
15	A'	1429	1356	4.39
16	A'	1350	1282	1.32
17	A'	1318	1251	1.88
18	A'	1288	1222	1.17
19	A'	1197	1136	0.32
20	A'	1127	1069	0.10
21	A'	1064	1010	0.38
22	A'	949	901	34.06
23	A'	945	897	0.69
24	A'	598	568	6.14
25	A'	467	444	0.24
26	A'	313	297	1.98
27	A'	147	140	0.49
28	A"	3117	2959	22.54
29	A"	3115	2957	19.89
30	A"	1509	1432	8.24
31	A"	1507	1430	5.03
32	A"	1073	1018	0.01
33	A"	1067	1013	0.84
34	A"	1036	983	15.31
35	A"	988	938	14.32
36	A"	852	809	11.31
37	A"	732	695	14.50
38	A"	445	422	4.41
39	A"	218	207	0.04
40	A"	202	192	0.86
41	A"	128	122	0.02
42	A"	109	103	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	2.961	0.000
H2	1.339	2.764	0.000
H3	0.032	3.574	0.878
H4	0.032	3.574	-0.878
C5	1.055	-2.487	0.000
H6	1.779	-1.672	0.000
H7	1.256	-3.111	-0.878
H8	1.256	-3.111	0.878
C9	-0.360	-2.014	0.000
H10	-1.110	-2.802	0.000
C11	-0.801	-0.747	0.000
H12	-1.878	-0.588	0.000
C13	0.000	0.462	0.000
H14	1.083	0.359	0.000
C15	-0.522	1.695	0.000
H16	-1.607	1.799	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0924	1.0958	1.0958	5.5047	4.8734	6.2147	6.2147	5.0134	5.9240	3.8579	4.1454	2.5128	2.7269	1.4906	2.2029
H2	1.0924		1.7704	1.7704	5.2590	4.4577	5.9415	5.9415	5.0714	6.0811	4.1124	4.6464	2.6637	2.4187	2.1471	3.1004
H3	1.0958	1.7704		1.7556	6.2090	5.5980	7.0194	6.7964	5.6697	6.5363	4.4873	4.6628	3.2336	3.4939	2.1469	2.5706
H4	1.0958	1.7704	1.7556		6.2090	5.5980	6.7964	7.0194	5.6697	6.5363	4.4873	4.6628	3.2336	3.4939	2.1469	2.5706
C5	5.5047	5.2590	6.2090	6.2090		1.0903	1.0955	1.0955	1.4928	2.1881	2.5444	3.4940	3.1320	2.8464	4.4696	5.0454
H6	4.8734	4.4577	5.5980	5.5980	1.0903		1.7655	1.7655	2.1667	3.1022	2.7408	3.8139	2.7779	2.1470	4.0779	4.8486
H7	6.2147	5.9415	7.0194	6.7964	1.0955	1.7655		1.7551	2.1419	2.5424	3.2545	4.1178	3.8879	3.5842	5.1993	5.7513
H8	6.2147	5.9415	6.7964	7.0194	1.0955	1.7655	1.7551		2.1419	2.5424	3.2545	4.1178	3.8879	3.5842	5.1993	5.7513
C9	5.0134	5.0714	5.6697	5.6697	1.4928	2.1667	2.1419	2.1419		1.0876	1.3410	2.0818	2.5016	2.7773	3.7120	4.0111
H10	5.9240	6.0811	6.5363	6.5363	2.1881	3.1022	2.5424	2.5424	1.0876		2.0777	2.3428	3.4471	3.8470	4.5347	4.6273
C11	3.8579	4.1124	4.4873	4.4873	2.5444	2.7408	3.2545	3.2545	1.3410	2.0777		1.0882	1.4503	2.1846	2.4578	2.6705
H12	4.1454	4.6464	4.6628	4.6628	3.4940	3.8139	4.1178	4.1178	2.0818	2.3428	1.0882		2.1513	3.1082	2.6550	2.4024
C13	2.5128	2.6637	3.2336	3.2336	3.1320	2.7779	3.8879	3.8879	2.5016	3.4471	1.4503	2.1513		1.0875	1.3391	2.0904
H14	2.7269	2.4187	3.4939	3.4939	2.8464	2.1470	3.5842	3.5842	2.7773	3.8470	2.1846	3.1082	1.0875		2.0880	3.0505
C15	1.4906	2.1471	2.1469	2.1469	4.4696	4.0779	5.1993	5.1993	3.7120	4.5347	2.4578	2.6550	1.3391	2.0880		1.0894
H16	2.2029	3.1004	2.5706	2.5706	5.0454	4.8486	5.7513	5.7513	4.0111	4.6273	2.6705	2.4024	2.0904	3.0505	1.0894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.158	C1	C15	H16	116.396
H2	C1	H3	108.020	H2	C1	H4	108.020
H2	C1	C15	111.525	H3	C1	H4	106.465
H3	C1	C15	111.297	H4	C1	C15	111.297
C5	C9	H10	115.081	C5	C9	C11	127.671
H6	C5	H7	107.744	H6	C5	H8	107.744
H6	C5	C9	113.104	H7	C5	H8	106.453
H7	C5	C9	110.754	H8	C5	C9	110.754
C9	C11	H12	117.582	C9	C11	C13	127.284
H10	C9	C11	117.248	C11	C13	H14	118.118
C11	C13	C15	123.505	H12	C11	C13	115.134
C13	C15	H16	118.446	H14	C13	C15	118.377

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

using model chemistry: B1B95/6-31G*

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	-0.536
2	H	0.170
3	H	0.175
4	H	0.175
5	C	-0.533
6	H	0.172
7	H	0.175
8	H	0.175
9	C	-0.149
10	H	0.148
11	C	-0.139
12	H	0.142
13	C	-0.126
14	H	0.141
15	C	-0.136
16	H	0.147

	x	y	z	Total
	0.216	0.131	0.000	0.253
CHELPG
AIM
ESP

	x	y	z
x	8.729	-1.314	0.000
y	-1.314	17.185	0.000
z	0.000	0.000	5.309

<r²>	258.755
(<r²>)^1/2	16.086

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

using model chemistry: B1B95/6-31G*

States and conformations

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