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	hartrees
Energy at 0K	-234.581136
Energy at 298.15K	-234.590713
Nuclear repulsion energy	212.071749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3136	35.17
2	A	3166	3043	16.22
3	A	3154	3032	74.82
4	A	3145	3023	34.52
5	A	3143	3022	2.55
6	A	3125	3004	11.01
7	A	3094	2974	35.14
8	A	3051	2933	24.81
9	A	3025	2908	40.57
10	A	3007	2890	38.90
11	A	1736	1669	0.91
12	A	1700	1634	17.35
13	A	1517	1459	16.00
14	A	1507	1449	11.96
15	A	1499	1441	21.01
16	A	1461	1405	4.06
17	A	1441	1385	9.76
18	A	1378	1325	0.53
19	A	1339	1287	0.85
20	A	1333	1282	1.56
21	A	1322	1271	0.21
22	A	1232	1184	1.34
23	A	1153	1108	7.58
24	A	1126	1083	3.93
25	A	1085	1043	0.05
26	A	1060	1019	5.53
27	A	1040	1000	12.62
28	A	1020	981	49.00
29	A	992	953	78.89
30	A	972	934	15.02
31	A	925	889	2.37
32	A	906	871	4.46
33	A	791	761	0.85
34	A	604	580	8.81
35	A	551	530	10.49
36	A	465	447	0.30
37	A	312	300	0.59
38	A	276	266	3.14
39	A	201	193	1.33
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	2.807	0.477	0.025
H2	3.066	1.228	-0.736
H3	2.712	0.989	0.990
H4	3.657	-0.218	0.090
C5	1.533	-0.252	-0.340
H6	1.541	-0.786	-1.294
C7	0.413	-0.287	0.413
H8	0.394	0.251	1.364
C9	-0.851	-1.039	0.053
H10	-0.705	-1.576	-0.897
H11	-1.038	-1.820	0.810
C12	-2.109	-0.188	-0.054
H13	-3.043	-0.753	-0.112
C14	-2.162	1.160	-0.094
H15	-3.110	1.686	-0.181
H16	-1.262	1.770	-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	1.5128	2.2224	2.5430	2.7693	3.9600	4.1718	4.5475	4.9617	5.9799	5.0169	6.0430	4.2703
H2	1.0998		1.7785	1.7668	2.1668	2.5865	3.2639	3.5363	4.5937	4.7020	5.3406	5.4083	6.4523	5.2672	6.2178	4.4157
H3	1.0969	1.7785		1.7778	2.1684	3.1214	2.6925	2.4619	4.2058	4.6717	4.6893	5.0718	6.1137	4.9960	5.9799	4.1816
H4	1.0999	1.7668	1.7778		2.1674	2.5916	3.2609	3.5345	4.5823	4.6743	5.0131	5.7681	6.7247	5.9824	7.0351	5.3075
C5	1.5128	2.1668	2.1684	2.1674		1.0933	1.3503	2.1109	2.5412	2.6597	3.2239	3.6540	4.6093	3.9629	5.0339	3.4620
H6	2.2224	2.5865	3.1214	2.5916	1.0933		2.1064	3.0755	2.7572	2.4142	3.4860	3.9014	4.7345	4.3518	5.3836	3.9927
C7	2.5430	3.2639	2.6925	3.2609	1.3503	2.1064		1.0928	1.5140	2.1516	2.1478	2.5669	3.5268	2.9965	4.0813	2.6924
H8	2.7693	3.5363	2.4619	3.5345	2.1109	3.0755	1.0928		2.2205	3.1081	2.5776	2.9098	3.8728	3.0791	4.0893	2.6539
C9	3.9600	4.5937	4.2058	4.5823	2.5412	2.7572	1.5140	2.2205		1.1018	1.1036	1.5229	2.2172	2.5642	3.5474	2.8405
H10	4.1718	4.7020	4.6717	4.6743	2.6597	2.4142	2.1516	3.1081	1.1018		1.7570	2.1473	2.6004	3.2024	4.1159	3.4968
H11	4.5475	5.3406	4.6893	5.0131	3.2239	3.4860	2.1478	2.5776	1.1036	1.7570		2.1349	2.4517	3.3103	4.1911	3.6976
C12	4.9617	5.4083	5.0718	5.7681	3.6540	3.9014	2.5669	2.9098	1.5229	2.1473	2.1349		1.0932	1.3493	2.1280	2.1328
H13	5.9799	6.4523	6.1137	6.7247	4.6093	4.7345	3.5268	3.8728	2.2172	2.6004	2.4517	1.0932		2.1060	2.4403	3.0884
C14	5.0169	5.2672	4.9960	5.9824	3.9629	4.3518	2.9965	3.0791	2.5642	3.2024	3.3103	1.3493	2.1060		1.0880	1.0876
H15	6.0430	6.2178	5.9799	7.0351	5.0339	5.3836	4.0813	4.0893	3.5474	4.1159	4.1911	2.1280	2.4403	1.0880		1.8546
H16	4.2703	4.4157	4.1816	5.3075	3.4620	3.9927	2.6924	2.6539	2.8405	3.4968	3.6976	2.1328	3.0884	1.0876	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.096	C1	C5	C7	125.201
H2	C1	H3	108.120	H2	C1	H4	106.878
H2	C1	C5	111.087	H3	C1	H4	108.050
H3	C1	C5	111.392	H4	C1	C5	111.132
C5	C7	H8	119.166	C5	C7	C9	124.949
H6	C5	C7	118.702	C7	C9	H10	109.679
C7	C9	H11	109.272	C7	C9	C12	115.391
H8	C7	C9	115.881	C9	C12	H13	114.895
C9	C12	C14	126.335	H10	C9	H11	105.629
H10	C9	C12	108.735	H11	C9	C12	107.673
C12	C14	H15	121.267	C12	C14	H16	121.775
H13	C12	C14	118.767	H15	C14	H16	116.956

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

using model chemistry: B3LYP/SDD

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	-0.681
2	H	0.206
3	H	0.206
4	H	0.205
5	C	-0.164
6	H	0.207
7	C	-0.153
8	H	0.225
9	C	-0.444
10	H	0.202
11	H	0.187
12	C	-0.067
13	H	0.190
14	C	-0.537
15	H	0.198
16	H	0.221

	x	y	z	Total
	0.336	-0.363	-0.046	0.496
CHELPG
AIM
ESP

	x	y	z
x	11.703	0.123	-0.930
y	0.123	9.301	0.144
z	-0.930	0.144	6.742

<r²>	240.516
(<r²>)^1/2	15.509

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

using model chemistry: B3LYP/SDD

States and conformations

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