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	hartrees
Energy at 0K	-234.301618
Energy at 298.15K	-234.311043
Nuclear repulsion energy	212.739700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3139	16.12
2	A	3089	3054	6.41
3	A	3073	3038	27.85
4	A	3068	3033	60.05
5	A	3061	3026	1.62
6	A	3049	3014	2.40
7	A	3017	2983	15.78
8	A	2968	2934	12.14
9	A	2961	2927	36.00
10	A	2932	2899	27.95
11	A	1693	1673	1.58
12	A	1658	1639	21.25
13	A	1446	1430	13.76
14	A	1434	1418	8.17
15	A	1414	1398	16.56
16	A	1395	1379	1.48
17	A	1366	1350	3.48
18	A	1320	1305	0.25
19	A	1288	1274	1.57
20	A	1282	1268	1.63
21	A	1266	1251	2.78
22	A	1181	1167	1.39
23	A	1103	1090	5.67
24	A	1084	1072	7.22
25	A	1024	1013	0.90
26	A	1018	1006	4.77
27	A	992	981	14.30
28	A	962	951	39.66
29	A	929	918	13.40
30	A	902	892	4.53
31	A	895	884	36.21
32	A	865	856	3.66
33	A	751	742	0.41
34	A	578	571	5.92
35	A	528	522	9.47
36	A	455	449	0.36
37	A	304	300	0.44
38	A	273	270	2.44
39	A	209	206	1.39
40	A	154	153	0.65
41	A	130	129	0.08
42	A	74	73	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	2.786	0.471	0.023
H2	3.040	1.246	-0.724
H3	2.706	0.959	1.008
H4	3.644	-0.225	0.055
C5	1.516	-0.243	-0.344
H6	1.510	-0.755	-1.318
C7	0.408	-0.304	0.419
H8	0.404	0.212	1.390
C9	-0.854	-1.038	0.055
H10	-0.707	-1.591	-0.895
H11	-1.057	-1.820	0.815
C12	-2.096	-0.179	-0.066
H13	-3.040	-0.734	-0.150
C14	-2.129	1.166	-0.085
H15	-3.074	1.708	-0.181
H16	-1.214	1.764	-0.013

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1053	1.1024	1.1054	1.5027	2.2212	2.5325	2.7590	3.9412	4.1593	4.5446	4.9258	5.9524	4.9650	5.9927	4.2042
H2	1.1053		1.7869	1.7704	2.1642	2.5888	3.2613	3.5337	4.5815	4.7032	5.3442	5.3703	6.4205	5.2091	6.1556	4.3444
H3	1.1024	1.7869		1.7863	2.1661	3.1282	2.6882	2.4506	4.1926	4.6667	4.6830	5.0507	6.1019	4.9617	5.9489	4.1307
H4	1.1054	1.7704	1.7863		2.1647	2.5927	3.2572	3.5316	4.5712	4.6584	5.0225	5.7411	6.7067	5.9396	6.9945	5.2499
C5	1.5027	2.1642	2.1661	2.1647		1.1005	1.3469	2.1104	2.5321	2.6578	3.2336	3.6234	4.5872	3.9166	4.9905	3.4049
H6	2.2212	2.5888	3.1282	2.5927	1.1005		2.1057	3.0814	2.7484	2.4067	3.5036	3.8601	4.6976	4.2954	5.3263	3.9330
C7	2.5325	3.2613	2.6882	3.2572	1.3469	2.1057		1.1003	1.5049	2.1504	2.1456	2.5533	3.5212	2.9749	4.0662	2.6635
H8	2.7590	3.5337	2.4506	3.5316	2.1104	3.0814	1.1003		2.2203	3.1155	2.5686	2.9190	3.8896	3.0822	4.0992	2.6448
C9	3.9412	4.5815	4.1926	4.5712	2.5321	2.7484	1.5049	2.2203		1.1084	1.1099	1.5145	2.2163	2.5493	3.5386	2.8253
H10	4.1593	4.7032	4.6667	4.6584	2.6578	2.4067	2.1504	3.1155	1.1084		1.7604	2.1467	2.5945	3.2052	4.1218	3.5050
H11	4.5446	5.3442	4.6830	5.0225	3.2336	3.5036	2.1456	2.5686	1.1099	1.7604		2.1330	2.4583	3.2977	4.1843	3.6818
C12	4.9258	5.3703	5.0507	5.7411	3.6234	3.8601	2.5533	2.9190	1.5145	2.1467	2.1330		1.0990	1.3448	2.1282	2.1335
H13	5.9524	6.4205	6.1019	6.7067	4.5872	4.6976	3.5212	3.8896	2.2163	2.5945	2.4583	1.0990		2.1079	2.4423	3.0969
C14	4.9650	5.2091	4.9617	5.9396	3.9166	4.2954	2.9749	3.0822	2.5493	3.2052	3.2977	1.3448	2.1079		1.0939	1.0951
H15	5.9927	6.1556	5.9489	6.9945	4.9905	5.3263	4.0662	4.0992	3.5386	4.1218	4.1843	2.1282	2.4423	1.0939		1.8681
H16	4.2042	4.3444	4.1307	5.2499	3.4049	3.9330	2.6635	2.6448	2.8253	3.5050	3.6818	2.1335	3.0969	1.0951	1.8681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.286	C1	C5	C7	125.341
H2	C1	H3	108.073	H2	C1	H4	106.423
H2	C1	C5	111.249	H3	C1	H4	108.008
H3	C1	C5	111.578	H4	C1	C5	111.291
C5	C7	H8	118.820	C5	C7	C9	125.128
H6	C5	C7	118.372	C7	C9	H10	109.816
C7	C9	H11	109.355	C7	C9	C12	115.482
H8	C7	C9	116.052	C9	C12	H13	115.076
C9	C12	C14	126.051	H10	C9	H11	105.046
H10	C9	C12	108.875	H11	C9	C12	107.737
C12	C14	H15	121.205	C12	C14	H16	121.621
H13	C12	C14	118.871	H15	C14	H16	117.173

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

using model chemistry: PBEPBE/6-31+G**

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	-0.782
2	H	0.180
3	H	0.171
4	H	0.178
5	C	-0.021
6	H	0.138
7	C	0.205
8	H	0.140
9	C	-0.597
10	H	0.174
11	H	0.179
12	C	0.007
13	H	0.142
14	C	-0.415
15	H	0.147
16	H	0.153

	x	y	z	Total
	0.397	-0.334	-0.056	0.522
CHELPG
AIM
ESP

	x	y	z
x	14.091	0.187	-0.796
y	0.187	11.113	0.139
z	-0.796	0.139	8.947

<r²>	238.666
(<r²>)^1/2	15.449

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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