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	hartrees
Energy at 0K	-234.566987
Energy at 298.15K	-234.576634
Nuclear repulsion energy	214.642383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3115	15.99
2	A	3188	3034	8.84
3	A	3174	3020	21.00
4	A	3171	3017	55.37
5	A	3166	3012	1.31
6	A	3150	2997	4.96
7	A	3118	2967	20.34
8	A	3072	2923	16.21
9	A	3056	2908	32.14
10	A	3032	2885	29.73
11	A	1781	1695	1.19
12	A	1746	1662	13.53
13	A	1508	1435	9.87
14	A	1495	1423	6.43
15	A	1479	1407	10.91
16	A	1454	1384	2.31
17	A	1428	1359	2.52
18	A	1382	1315	0.24
19	A	1342	1277	1.44
20	A	1335	1270	2.27
21	A	1322	1258	3.04
22	A	1230	1171	1.08
23	A	1147	1092	4.64
24	A	1124	1070	6.60
25	A	1073	1021	0.31
26	A	1060	1009	6.05
27	A	1044	994	8.20
28	A	1019	970	29.43
29	A	969	922	17.09
30	A	949	903	27.45
31	A	938	892	1.93
32	A	903	859	2.83
33	A	787	749	0.31
34	A	602	573	4.80
35	A	548	522	6.73
36	A	470	447	0.21
37	A	316	301	0.37
38	A	282	269	1.87
39	A	215	204	1.19
40	A	159	152	0.59
41	A	135	128	0.05
42	A	78	74	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.758	0.467	0.026
H2	3.008	1.242	-0.707
H3	2.679	0.941	1.007
H4	3.608	-0.224	0.052
C5	1.496	-0.242	-0.344
H6	1.488	-0.739	-1.315
C7	0.403	-0.312	0.415
H8	0.400	0.188	1.384
C9	-0.855	-1.036	0.048
H10	-0.713	-1.574	-0.899
H11	-1.057	-1.817	0.795
C12	-2.080	-0.167	-0.060
H13	-3.025	-0.703	-0.132
C14	-2.089	1.163	-0.083
H15	-3.016	1.718	-0.170
H16	-1.171	1.738	-0.025

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0954	1.0925	1.0956	1.4948	2.2058	2.5111	2.7352	3.9133	4.1320	4.5126	4.8803	5.9025	4.8986	5.9121	4.1301
H2	1.0954		1.7709	1.7561	2.1493	2.5693	3.2337	3.5041	4.5471	4.6701	5.3040	5.3183	6.3642	5.1355	6.0667	4.2628
H3	1.0925	1.7709		1.7703	2.1510	3.1035	2.6647	2.4293	4.1614	4.6333	4.6484	5.0014	6.0444	4.8964	5.8674	4.0647
H4	1.0956	1.7561	1.7703		2.1497	2.5748	3.2273	3.4983	4.5365	4.6265	4.9858	5.6896	6.6531	5.8656	6.9073	5.1669
C5	1.4948	2.1493	2.1510	2.1497		1.0901	1.3325	2.0908	2.5116	2.6384	3.2085	3.5874	4.5488	3.8592	4.9227	3.3368
H6	2.2058	2.5693	3.1035	2.5748	1.0901		2.0862	3.0535	2.7262	2.3906	3.4773	3.8246	4.6651	4.2341	5.2570	3.8557
C7	2.5111	3.2337	2.6647	3.2273	1.3325	2.0862		1.0900	1.4972	2.1370	2.1309	2.5320	3.4932	2.9384	4.0195	2.6216
H8	2.7352	3.5041	2.4293	3.4983	2.0908	3.0535	1.0900		2.2044	3.0915	2.5475	2.8916	3.8500	3.0493	4.0529	2.6179
C9	3.9133	4.5471	4.1614	4.5365	2.5116	2.7262	1.4972	2.2044		1.0981	1.0996	1.5060	2.2028	2.5252	3.5084	2.7933
H10	4.1320	4.6701	4.6333	4.6265	2.6384	2.3906	2.1370	3.0915	1.0981		1.7462	2.1332	2.5865	3.1700	4.0838	3.4560
H11	4.5126	5.3040	4.6484	4.9858	3.2085	3.4773	2.1309	2.5475	1.0996	1.7462		2.1211	2.4436	3.2732	4.1554	3.6499
C12	4.8803	5.3183	5.0014	5.6896	3.5874	3.8246	2.5320	2.8916	1.5060	2.1332	2.1211		1.0889	1.3300	2.1082	2.1112
H13	5.9025	6.3642	6.0444	6.6531	4.5488	4.6651	3.4932	3.8500	2.2028	2.5865	2.4436	1.0889		2.0879	2.4222	3.0674
C14	4.8986	5.1355	4.8964	5.8656	3.8592	4.2341	2.9384	3.0493	2.5252	3.1700	3.2732	1.3300	2.0879		1.0844	1.0854
H15	5.9121	6.0667	5.8674	6.9073	4.9227	5.2570	4.0195	4.0529	3.5084	4.0838	4.1554	2.1082	2.4222	1.0844		1.8513
H16	4.1301	4.2628	4.0647	5.1669	3.3368	3.8557	2.6216	2.6179	2.7933	3.4560	3.6499	2.1112	3.0674	1.0854	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.275	C1	C5	C7	125.186
H2	C1	H3	108.074	H2	C1	H4	106.555
H2	C1	C5	111.219	H3	C1	H4	108.013
H3	C1	C5	111.533	H4	C1	C5	111.238
C5	C7	H8	118.983	C5	C7	C9	125.041
H6	C5	C7	118.538	C7	C9	H10	109.903
C7	C9	H11	109.332	C7	C9	C12	114.941
H8	C7	C9	115.976	C9	C12	H13	115.244
C9	C12	C14	125.741	H10	C9	H11	105.227
H10	C9	C12	108.997	H11	C9	C12	107.978
C12	C14	H15	121.333	C12	C14	H16	121.540
H13	C12	C14	119.013	H15	C14	H16	117.126

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

using model chemistry: mPW1PW91/6-31G**

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	-0.432
2	H	0.143
3	H	0.137
4	H	0.143
5	C	-0.100
6	H	0.113
7	C	-0.095
8	H	0.117
9	C	-0.312
10	H	0.143
11	H	0.143
12	C	-0.077
13	H	0.118
14	C	-0.291
15	H	0.123
16	H	0.127

	x	y	z	Total
	0.333	-0.282	-0.031	0.437
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	233.340
(<r²>)^1/2	15.275

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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