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	hartrees
Energy at 0K	-234.376590
Energy at 298.15K	-234.385948
Nuclear repulsion energy	210.682851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3056	51.98
2	A'	3065	3044	19.98
3	A'	3056	3035	5.65
4	A'	3051	3030	18.41
5	A'	3044	3023	1.36
6	A'	3031	3010	4.57
7	A'	2951	2931	30.04
8	A'	2945	2925	40.26
9	A'	1662	1651	4.05
10	A'	1629	1618	6.14
11	A'	1440	1430	9.76
12	A'	1433	1424	22.02
13	A'	1394	1384	4.60
14	A'	1358	1348	3.51
15	A'	1354	1344	3.38
16	A'	1291	1282	1.40
17	A'	1265	1256	1.70
18	A'	1233	1225	0.78
19	A'	1151	1143	0.15
20	A'	1080	1073	0.02
21	A'	1023	1016	0.50
22	A'	909	903	42.85
23	A'	906	900	2.23
24	A'	586	582	5.12
25	A'	455	451	0.22
26	A'	308	306	2.27
27	A'	145	144	0.49
28	A"	2991	2971	16.83
29	A"	2988	2967	16.71
30	A"	1426	1416	6.79
31	A"	1423	1413	5.87
32	A"	1020	1013	0.00
33	A"	1014	1007	2.25
34	A"	987	980	18.63
35	A"	938	932	13.83
36	A"	820	814	11.32
37	A"	702	698	15.33
38	A"	433	430	3.89
39	A"	214	213	0.01
40	A"	196	194	0.90
41	A"	135	134	0.00
42	A"	111	111	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	2.965	0.000
H2	1.389	2.751	0.000
H3	0.086	3.588	0.881
H4	0.086	3.588	-0.881
C5	1.026	-2.506	0.000
H6	1.762	-1.693	0.000
H7	1.222	-3.139	-0.881
H8	1.222	-3.139	0.881
C9	-0.389	-2.019	0.000
H10	-1.153	-2.802	0.000
C11	-0.817	-0.738	0.000
H12	-1.898	-0.566	0.000
C13	0.000	0.459	0.000
H14	1.088	0.339	0.000
C15	-0.500	1.711	0.000
H16	-1.590	1.834	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0986	1.1025	1.1025	5.5181	4.8793	6.2344	6.2344	5.0330	5.9501	3.8709	4.1659	2.5253	2.7390	1.4940	2.2126
H2	1.0986		1.7819	1.7819	5.2695	4.4596	5.9575	5.9575	5.0899	6.1067	4.1270	4.6698	2.6794	2.4304	2.1564	3.1167
H3	1.1025	1.7819		1.7624	6.2295	5.6109	7.0466	6.8226	5.6958	6.5687	4.5063	4.6879	3.2520	3.5129	2.1552	2.5817
H4	1.1025	1.7819	1.7624		6.2295	5.6109	6.8226	7.0466	5.6958	6.5687	4.5063	4.6879	3.2520	3.5129	2.1552	2.5817
C5	5.5181	5.2695	6.2295	6.2295		1.0967	1.1022	1.1022	1.4966	2.1991	2.5541	3.5094	3.1381	2.8459	4.4852	5.0675
H6	4.8793	4.4596	5.6109	5.6109	1.0967		1.7769	1.7769	2.1753	3.1187	2.7500	3.8299	2.7817	2.1409	4.0876	4.8657
H7	6.2344	5.9575	7.0466	6.8226	1.1022	1.7769		1.7622	2.1510	2.5558	3.2709	4.1391	3.9009	3.5902	5.2218	5.7802
H8	6.2344	5.9575	6.8226	7.0466	1.1022	1.7769	1.7622		2.1510	2.5558	3.2709	4.1391	3.9009	3.5902	5.2218	5.7802
C9	5.0330	5.0899	5.6958	5.6958	1.4966	2.1753	2.1510	2.1510		1.0942	1.3506	2.0947	2.5083	2.7822	3.7315	4.0353
H10	5.9501	6.1067	6.5687	6.5687	2.1991	3.1187	2.5558	2.5558	1.0942		2.0914	2.3565	3.4590	3.8585	4.5599	4.6560
C11	3.8709	4.1270	4.5063	4.5063	2.5541	2.7500	3.2709	3.2709	1.3506	2.0914		1.0952	1.4490	2.1881	2.4691	2.6851
H12	4.1659	4.6698	4.6879	4.6879	3.5094	3.8299	4.1391	4.1391	2.0947	2.3565	1.0952		2.1577	3.1209	2.6722	2.4197
C13	2.5253	2.6794	3.2520	3.2520	3.1381	2.7817	3.9009	3.9009	2.5083	3.4590	1.4490	2.1577		1.0950	1.3482	2.1017
H14	2.7390	2.4304	3.5129	3.5129	2.8459	2.1409	3.5902	3.5902	2.7822	3.8585	2.1881	3.1209	1.0950		2.0994	3.0673
C15	1.4940	2.1564	2.1552	2.1552	4.4852	4.0876	5.2218	5.2218	3.7315	4.5599	2.4691	2.6722	1.3482	2.0994		1.0964
H16	2.2126	3.1167	2.5817	2.5817	5.0675	4.8657	5.7802	5.7802	4.0353	4.6560	2.6851	2.4197	2.1017	3.0673	1.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.294	C1	C15	H16	116.496
H2	C1	H3	108.104	H2	C1	H4	108.104
H2	C1	C15	111.648	H3	C1	H4	106.118
H3	C1	C15	111.316	H4	C1	C15	111.316
C5	C9	H10	115.283	C5	C9	C11	127.479
H6	C5	H7	107.820	H6	C5	H8	107.820
H6	C5	C9	113.134	H7	C5	H8	106.140
H7	C5	C9	110.809	H8	C5	C9	110.809
C9	C11	H12	117.463	C9	C11	C13	127.234
H10	C9	C11	117.238	C11	C13	H14	117.992
C11	C13	C15	123.903	H12	C11	C13	115.303
C13	C15	H16	118.210	H14	C13	C15	118.105

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.268
2	H	0.092
3	H	0.100
4	H	0.100
5	C	-0.275
6	H	0.092
7	H	0.103
8	H	0.103
9	C	-0.123
10	H	0.094
11	C	-0.089
12	H	0.084
13	C	-0.071
14	H	0.078
15	C	-0.105
16	H	0.085

	x	y	z	Total
	0.288	0.174	0.000	0.337
CHELPG
AIM
ESP

	x	y	z
x	10.307	-1.094	0.000
y	-1.094	19.767	0.000
z	0.000	0.000	7.171

<r²>	261.150
(<r²>)^1/2	16.160

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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