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	hartrees
Energy at 0K	-234.580991
Energy at 298.15K	-234.590566
Nuclear repulsion energy	212.097859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3135	34.59
2	A	3165	3042	16.26
3	A	3154	3032	74.31
4	A	3144	3022	34.63
5	A	3143	3021	2.49
6	A	3124	3003	11.12
7	A	3094	2973	35.16
8	A	3051	2933	25.10
9	A	3025	2907	40.48
10	A	3007	2890	39.11
11	A	1736	1669	0.91
12	A	1701	1635	17.19
13	A	1518	1459	16.02
14	A	1508	1449	11.92
15	A	1500	1442	20.99
16	A	1462	1405	4.08
17	A	1441	1385	9.78
18	A	1378	1325	0.53
19	A	1339	1287	0.85
20	A	1333	1282	1.55
21	A	1322	1271	0.20
22	A	1232	1184	1.34
23	A	1153	1108	7.55
24	A	1127	1083	3.95
25	A	1085	1043	0.06
26	A	1061	1020	5.43
27	A	1040	1000	12.63
28	A	1020	981	49.09
29	A	992	954	79.67
30	A	972	935	14.87
31	A	925	889	2.39
32	A	906	871	4.45
33	A	791	761	0.86
34	A	604	581	8.94
35	A	551	530	10.59
36	A	465	447	0.30
37	A	312	300	0.59
38	A	276	266	3.14
39	A	201	193	1.35
40	A	155	149	0.56
41	A	127	122	0.05
42	A	70	68	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	2.806	0.477	0.025
H2	3.063	1.231	-0.733
H3	2.713	0.985	0.993
H4	3.657	-0.218	0.086
C5	1.532	-0.251	-0.341
H6	1.539	-0.781	-1.297
C7	0.413	-0.289	0.413
H8	0.395	0.245	1.366
C9	-0.851	-1.039	0.052
H10	-0.706	-1.575	-0.900
H11	-1.039	-1.821	0.808
C12	-2.109	-0.187	-0.054
H13	-3.043	-0.751	-0.111
C14	-2.160	1.161	-0.093
H15	-3.108	1.687	-0.180
H16	-1.260	1.769	-0.049

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0998	1.0969	1.0999	1.5126	2.2223	2.5427	2.7692	3.9596	4.1714	4.5479	4.9603	5.9788	5.0144	6.0403	4.2672
H2	1.0998		1.7785	1.7668	2.1667	2.5867	3.2633	3.5357	4.5929	4.7018	5.3406	5.4057	6.4503	5.2626	6.2128	4.4099
H3	1.0969	1.7785		1.7778	2.1683	3.1213	2.6923	2.4619	4.2055	4.6714	4.6891	5.0712	6.1129	4.9956	5.9793	4.1814
H4	1.0999	1.7668	1.7778		2.1673	2.5911	3.2609	3.5349	4.5822	4.6734	5.0143	5.7670	6.7240	5.9802	7.0327	5.3046
C5	1.5126	2.1667	2.1683	2.1673		1.0933	1.3501	2.1108	2.5409	2.6594	3.2246	3.6525	4.6083	3.9602	5.0311	3.4584
H6	2.2223	2.5867	3.1213	2.5911	1.0933		2.1062	3.0754	2.7569	2.4138	3.4871	3.8992	4.7334	4.3474	5.3792	3.9871
C7	2.5427	3.2633	2.6923	3.2609	1.3501	2.1062		1.0928	1.5139	2.1516	2.1477	2.5666	3.5263	2.9962	4.0810	2.6923
H8	2.7692	3.5357	2.4619	3.5349	2.1108	3.0754	1.0928		2.2204	3.1079	2.5767	2.9104	3.8725	3.0812	4.0912	2.6575
C9	3.9596	4.5929	4.2055	4.5822	2.5409	2.7569	1.5139	2.2204		1.1018	1.1036	1.5228	2.2171	2.5639	3.5471	2.8402
H10	4.1714	4.7018	4.6714	4.6734	2.6594	2.4138	2.1516	3.1079	1.1018		1.7570	2.1473	2.6012	3.2014	4.1151	3.4953
H11	4.5479	5.3406	4.6891	5.0143	3.2246	3.4871	2.1477	2.5767	1.1036	1.7570		2.1348	2.4510	3.3106	4.1912	3.6981
C12	4.9603	5.4057	5.0712	5.7670	3.6525	3.8992	2.5666	2.9104	1.5228	2.1473	2.1348		1.0931	1.3492	2.1279	2.1327
H13	5.9788	6.4503	6.1129	6.7240	4.6083	4.7334	3.5263	3.8725	2.2171	2.6012	2.4510	1.0931		2.1059	2.4401	3.0882
C14	5.0144	5.2626	4.9956	5.9802	3.9602	4.3474	2.9962	3.0812	2.5639	3.2014	3.3106	1.3492	2.1059		1.0880	1.0875
H15	6.0403	6.2128	5.9793	7.0327	5.0311	5.3792	4.0810	4.0912	3.5471	4.1151	4.1912	2.1279	2.4401	1.0880		1.8546
H16	4.2672	4.4099	4.1814	5.3046	3.4584	3.9871	2.6923	2.6575	2.8402	3.4953	3.6981	2.1327	3.0882	1.0875	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.097	C1	C5	C7	125.201
H2	C1	H3	108.122	H2	C1	H4	106.880
H2	C1	C5	111.082	H3	C1	H4	108.053
H3	C1	C5	111.393	H4	C1	C5	111.129
C5	C7	H8	119.177	C5	C7	C9	124.942
H6	C5	C7	118.702	C7	C9	H10	109.680
C7	C9	H11	109.275	C7	C9	C12	115.382
H8	C7	C9	115.879	C9	C12	H13	114.897
C9	C12	C14	126.331	H10	C9	H11	105.634
H10	C9	C12	108.738	H11	C9	C12	107.673
C12	C14	H15	121.265	C12	C14	H16	121.775
H13	C12	C14	118.769	H15	C14	H16	116.959

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

using model chemistry: B3LYP/LANL2DZ

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	-0.683
2	H	0.207
3	H	0.207
4	H	0.206
5	C	-0.166
6	H	0.207
7	C	-0.153
8	H	0.224
9	C	-0.442
10	H	0.202
11	H	0.188
12	C	-0.068
13	H	0.190
14	C	-0.541
15	H	0.200
16	H	0.221

	x	y	z	Total
	0.336	-0.361	-0.047	0.495
CHELPG
AIM
ESP

	x	y	z
x	11.690	0.134	-0.934
y	0.134	9.286	0.145
z	-0.934	0.145	6.720

<r²>	240.390
(<r²>)^1/2	15.505

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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