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	hartrees
Energy at 0K	-234.545279
Energy at 298.15K	-234.554733
Nuclear repulsion energy	212.465267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3123	23.57
2	A	3059	3047	8.57
3	A	3039	3027	26.67
4	A	3038	3026	71.79
5	A	3029	3017	4.05
6	A	3010	2998	8.05
7	A	2971	2959	27.07
8	A	2936	2924	39.14
9	A	2931	2919	19.80
10	A	2902	2891	34.43
11	A	1672	1665	1.45
12	A	1645	1638	15.78
13	A	1459	1453	10.02
14	A	1446	1441	6.11
15	A	1431	1426	12.95
16	A	1408	1403	1.91
17	A	1377	1371	2.33
18	A	1325	1319	0.91
19	A	1301	1296	1.60
20	A	1295	1290	2.65
21	A	1279	1274	2.93
22	A	1193	1188	1.14
23	A	1103	1099	4.46
24	A	1075	1071	6.50
25	A	1036	1032	0.26
26	A	1013	1009	5.85
27	A	1001	998	9.66
28	A	972	968	33.35
29	A	939	935	10.86
30	A	904	900	30.25
31	A	883	880	2.02
32	A	864	861	2.25
33	A	754	752	0.24
34	A	583	581	4.55
35	A	532	530	7.42
36	A	452	451	0.27
37	A	305	304	0.31
38	A	273	272	1.83
39	A	206	205	1.07
40	A	153	153	0.62
41	A	126	125	0.06
42	A	74	73	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	2.796	0.473	0.026
H2	3.046	1.259	-0.706
H3	2.726	0.941	1.018
H4	3.650	-0.225	0.038
C5	1.516	-0.235	-0.348
H6	1.507	-0.722	-1.331
C7	0.418	-0.313	0.419
H8	0.419	0.178	1.399
C9	-0.855	-1.040	0.049
H10	-0.713	-1.584	-0.903
H11	-1.058	-1.826	0.802
C12	-2.103	-0.174	-0.063
H13	-3.042	-0.733	-0.141
C14	-2.142	1.164	-0.081
H15	-3.087	1.701	-0.171
H16	-1.236	1.768	-0.014

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1026	1.0992	1.1029	1.5099	2.2208	2.5356	2.7610	3.9526	4.1727	4.5541	4.9425	5.9637	4.9877	6.0134	4.2354
H2	1.1026		1.7822	1.7664	2.1682	2.5858	3.2627	3.5357	4.5909	4.7176	5.3509	5.3835	6.4305	5.2269	6.1725	4.3677
H3	1.0992	1.7822		1.7817	2.1707	3.1254	2.6940	2.4592	4.2056	4.6789	4.6921	5.0721	6.1165	4.9953	5.9816	4.1767
H4	1.1029	1.7664	1.7817		2.1685	2.5913	3.2556	3.5289	4.5783	4.6660	5.0309	5.7540	6.7135	5.9576	7.0101	5.2772
C5	1.5099	2.1682	2.1707	2.1685		1.0966	1.3418	2.1038	2.5355	2.6643	3.2370	3.6308	4.5897	3.9259	4.9970	3.4203
H6	2.2208	2.5858	3.1254	2.5913	1.0966		2.1004	3.0727	2.7532	2.4193	3.5128	3.8646	4.7011	4.2934	5.3215	3.9314
C7	2.5356	3.2627	2.6940	3.2556	1.3418	2.1004		1.0962	1.5120	2.1543	2.1475	2.5701	3.5299	2.9977	4.0854	2.6936
H8	2.7610	3.5357	2.4592	3.5289	2.1038	3.0727	1.0962		2.2204	3.1119	2.5596	2.9360	3.8962	3.1179	4.1325	2.6953
C9	3.9526	4.5909	4.2056	4.5783	2.5355	2.7532	1.5120	2.2204		1.1050	1.1070	1.5228	2.2163	2.5557	3.5418	2.8346
H10	4.1727	4.7176	4.6789	4.6660	2.6643	2.4193	2.1543	3.1119	1.1050		1.7560	2.1501	2.5931	3.2044	4.1183	3.5068
H11	4.5541	5.3509	4.6921	5.0309	3.2370	3.5128	2.1475	2.5596	1.1070	1.7560		2.1368	2.4535	3.3004	4.1835	3.6894
C12	4.9425	5.3835	5.0721	5.7540	3.6308	3.8646	2.5701	2.9360	1.5228	2.1501	2.1368		1.0955	1.3391	2.1208	2.1275
H13	5.9637	6.4305	6.1165	6.7135	4.5897	4.7011	3.5299	3.8962	2.2163	2.5931	2.4535	1.0955		2.1005	2.4348	3.0874
C14	4.9877	5.2269	4.9953	5.9576	3.9259	4.2934	2.9977	3.1179	2.5557	3.2044	3.3004	1.3391	2.1005		1.0906	1.0910
H15	6.0134	6.1725	5.9816	7.0101	4.9970	5.3215	4.0854	4.1325	3.5418	4.1183	4.1835	2.1208	2.4348	1.0906		1.8588
H16	4.2354	4.3677	4.1767	5.2772	3.4203	3.9314	2.6936	2.6953	2.8346	3.5068	3.6894	2.1275	3.0874	1.0910	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.960	C1	C5	C7	125.431
H2	C1	H3	108.074	H2	C1	H4	106.432
H2	C1	C5	111.228	H3	C1	H4	108.012
H3	C1	C5	111.637	H4	C1	C5	111.238
C5	C7	H8	118.946	C5	C7	C9	125.261
H6	C5	C7	118.609	C7	C9	H10	109.839
C7	C9	H11	109.189	C7	C9	C12	115.752
H8	C7	C9	115.793	C9	C12	H13	114.682
C9	C12	C14	126.395	H10	C9	H11	105.092
H10	C9	C12	108.775	H11	C9	C12	107.643
C12	C14	H15	121.252	C12	C14	H16	121.876
H13	C12	C14	118.921	H15	C14	H16	116.871

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

using model chemistry: BLYP/6-311G**

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	-0.271
2	H	0.110
3	H	0.101
4	H	0.110
5	C	-0.118
6	H	0.082
7	C	-0.126
8	H	0.085
9	C	-0.152
10	H	0.110
11	H	0.115
12	C	-0.135
13	H	0.087
14	C	-0.183
15	H	0.093
16	H	0.093

	x	y	z	Total
	0.343	-0.306	-0.037	0.461
CHELPG
AIM
ESP

	x	y	z
x	13.478	0.312	-0.771
y	0.312	10.308	0.257
z	-0.771	0.257	7.847

<r²>	239.863
(<r²>)^1/2	15.488

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

using model chemistry: BLYP/6-311G**

States and conformations

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