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	hartrees
Energy at 0K	-234.296118
Energy at 298.15K	-234.305578
Nuclear repulsion energy	213.411075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3138	14.21
2	A	3087	3055	6.31
3	A	3070	3039	23.17
4	A	3067	3035	53.37
5	A	3060	3029	1.66
6	A	3048	3016	2.38
7	A	3013	2982	16.47
8	A	2961	2931	14.37
9	A	2958	2927	30.64
10	A	2925	2895	27.03
11	A	1699	1681	1.40
12	A	1665	1648	15.02
13	A	1442	1427	8.43
14	A	1429	1414	4.88
15	A	1409	1394	11.93
16	A	1392	1378	1.58
17	A	1357	1343	1.90
18	A	1317	1303	0.35
19	A	1290	1277	1.62
20	A	1283	1269	3.57
21	A	1262	1249	3.66
22	A	1179	1167	1.19
23	A	1101	1090	5.41
24	A	1084	1073	6.56
25	A	1025	1014	0.64
26	A	1017	1007	5.75
27	A	1006	996	6.19
28	A	981	971	21.04
29	A	928	918	12.17
30	A	905	896	3.52
31	A	899	890	21.77
32	A	866	857	2.53
33	A	756	748	0.22
34	A	578	572	4.00
35	A	529	523	5.35
36	A	455	450	0.19
37	A	305	301	0.32
38	A	272	269	1.68
39	A	215	213	1.07
40	A	155	153	0.59
41	A	134	132	0.07
42	A	75	75	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	2.772	0.470	0.024
H2	3.028	1.241	-0.726
H3	2.689	0.963	1.005
H4	3.632	-0.222	0.060
C5	1.507	-0.248	-0.342
H6	1.506	-0.763	-1.313
C7	0.403	-0.310	0.417
H8	0.394	0.209	1.385
C9	-0.859	-1.040	0.054
H10	-0.714	-1.596	-0.893
H11	-1.067	-1.821	0.814
C12	-2.090	-0.170	-0.066
H13	-3.037	-0.718	-0.149
C14	-2.103	1.168	-0.084
H15	-3.036	1.729	-0.179
H16	-1.180	1.750	-0.014

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1049	1.1015	1.1050	1.4999	2.2162	2.5247	2.7523	3.9323	4.1546	4.5401	4.9046	5.9322	4.9264	5.9465	4.1538
H2	1.1049		1.7860	1.7673	2.1623	2.5839	3.2556	3.5295	4.5733	4.6985	5.3398	5.3496	6.3999	5.1721	6.1085	4.2978
H3	1.1015	1.7860		1.7854	2.1632	3.1232	2.6817	2.4451	4.1837	4.6618	4.6792	5.0270	6.0787	4.9194	5.8966	4.0776
H4	1.1050	1.7673	1.7854		2.1631	2.5884	3.2496	3.5249	4.5645	4.6564	5.0205	5.7235	6.6911	5.9035	6.9521	5.2007
C5	1.4999	2.1623	2.1632	2.1631		1.0991	1.3409	2.1049	2.5260	2.6558	3.2307	3.6081	4.5727	3.8866	4.9572	3.3636
H6	2.2162	2.5839	3.1232	2.5884	1.0991		2.1006	3.0758	2.7450	2.4076	3.5018	3.8513	4.6901	4.2735	5.3032	3.8999
C7	2.5247	3.2556	2.6817	3.2496	1.3409	2.1006		1.0988	1.5023	2.1489	2.1453	2.5433	3.5107	2.9529	4.0427	2.6331
H8	2.7523	3.5295	2.4451	3.5249	2.1049	3.0758	1.0988		2.2141	3.1108	2.5656	2.9020	3.8716	3.0526	4.0652	2.6093
C9	3.9323	4.5733	4.1837	4.5645	2.5260	2.7450	1.5023	2.2141		1.1078	1.1096	1.5122	2.2118	2.5384	3.5304	2.8086
H10	4.1546	4.6985	4.6618	4.6564	2.6558	2.4076	2.1489	3.1108	1.1078		1.7578	2.1472	2.5932	3.1977	4.1184	3.4903
H11	4.5401	5.3398	4.6792	5.0205	3.2307	3.5018	2.1453	2.5656	1.1096	1.7578		2.1321	2.4548	3.2885	4.1793	3.6668
C12	4.9046	5.3496	5.0270	5.7235	3.6081	3.8513	2.5433	2.9020	1.5122	2.1472	2.1321		1.0976	1.3383	2.1251	2.1250
H13	5.9322	6.3999	6.0787	6.6911	4.5727	4.6901	3.5107	3.8716	2.2118	2.5932	2.4548	1.0976		2.1054	2.4473	3.0914
C14	4.9264	5.1721	4.9194	5.9035	3.8866	4.2735	2.9529	3.0526	2.5384	3.1977	3.2885	1.3383	2.1054		1.0926	1.0939
H15	5.9465	6.1085	5.8966	6.9521	4.9572	5.3032	4.0427	4.0652	3.5304	4.1184	4.1793	2.1251	2.4473	1.0926		1.8639
H16	4.1538	4.2978	4.0776	5.2007	3.3636	3.8999	2.6331	2.6093	2.8086	3.4903	3.6668	2.1250	3.0914	1.0939	1.8639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.163	C1	C5	C7	125.334
H2	C1	H3	108.083	H2	C1	H4	106.204
H2	C1	C5	111.326	H3	C1	H4	108.023
H3	C1	C5	111.596	H4	C1	C5	111.375
C5	C7	H8	118.925	C5	C7	C9	125.259
H6	C5	C7	118.502	C7	C9	H10	109.913
C7	C9	H11	109.530	C7	C9	C12	115.067
H8	C7	C9	115.816	C9	C12	H13	114.954
C9	C12	C14	125.768	H10	C9	H11	104.884
H10	C9	C12	109.101	H11	C9	C12	107.837
C12	C14	H15	121.573	C12	C14	H16	121.465
H13	C12	C14	119.277	H15	C14	H16	116.960

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.460
2	H	0.138
3	H	0.130
4	H	0.137
5	C	-0.039
6	H	0.086
7	C	-0.030
8	H	0.091
9	C	-0.309
10	H	0.122
11	H	0.124
12	C	0.012
13	H	0.094
14	C	-0.325
15	H	0.114
16	H	0.116

	x	y	z	Total
	0.354	-0.310	-0.028	0.472
CHELPG
AIM
ESP

	x	y	z
x	13.038	0.307	-0.716
y	0.307	9.767	0.279
z	-0.716	0.279	7.329

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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