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	hartrees
Energy at 0K	-232.231925
Energy at 298.15K	-232.241623
HF Energy	-231.691295
Nuclear repulsion energy	213.598015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3116	16.02
2	A	3184	3039	9.45
3	A	3166	3022	16.32
4	A	3164	3020	44.59
5	A	3155	3011	1.78
6	A	3143	3000	5.68
7	A	3133	2991	19.21
8	A	3093	2952	13.58
9	A	3072	2932	18.95
10	A	3056	2917	18.58
11	A	1712	1634	0.39
12	A	1691	1614	5.24
13	A	1598	1525	7.26
14	A	1586	1514	5.96
15	A	1571	1499	8.72
16	A	1521	1452	1.36
17	A	1493	1425	4.18
18	A	1408	1344	1.73
19	A	1388	1325	1.15
20	A	1383	1320	1.86
21	A	1369	1307	0.93
22	A	1283	1225	0.72
23	A	1165	1112	4.32
24	A	1144	1092	3.63
25	A	1131	1080	0.11
26	A	1059	1011	15.59
27	A	1045	998	2.96
28	A	1025	978	36.60
29	A	1009	963	8.31
30	A	963	919	34.01
31	A	907	866	2.16
32	A	901	860	1.00
33	A	789	753	0.27
34	A	622	594	4.99
35	A	559	534	8.21
36	A	471	449	0.26
37	A	329	314	0.83
38	A	289	276	1.27
39	A	199	190	1.34
40	A	155	148	0.42
41	A	128	122	0.03
42	A	73	70	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.747	0.464	0.039
H2	2.942	1.344	-0.585
H3	2.688	0.786	1.085
H4	3.600	-0.217	-0.066
C5	1.453	-0.219	-0.376
H6	1.407	-0.578	-1.405
C7	0.397	-0.406	0.433
H8	0.434	-0.041	1.461
C9	-0.897	-1.082	0.016
H10	-0.757	-1.564	-0.963
H11	-1.140	-1.880	0.733
C12	-2.084	-0.117	-0.064
H13	-3.063	-0.586	-0.155
C14	-1.987	1.221	-0.050
H15	-2.864	1.857	-0.120
H16	-1.024	1.719	0.026

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0968	1.0960	1.0968	1.5204	2.2286	2.5360	2.7617	3.9587	4.1709	4.5917	4.8667	5.9075	4.7945	5.7834	3.9745
H2	1.0968		1.7788	1.7723	2.1688	2.5931	3.2516	3.5208	4.5814	4.7208	5.3662	5.2598	6.3225	4.9588	5.8468	4.0302
H3	1.0960	1.7788		1.7785	2.1610	3.1151	2.6633	2.4307	4.1824	4.6468	4.6787	4.9911	6.0418	4.8304	5.7817	3.9718
H4	1.0968	1.7723	1.7785		2.1690	2.5950	3.2470	3.5198	4.5807	4.6483	5.0869	5.6850	6.6744	5.7689	6.7890	5.0141
C5	1.5204	2.1688	2.1610	2.1690		1.0911	1.3434	2.1087	2.5346	2.6536	3.2734	3.5525	4.5371	3.7435	4.7974	3.1709
H6	2.2286	2.5931	3.1151	2.5950	1.0911		2.1046	3.0744	2.7537	2.4189	3.5715	3.7678	4.6418	4.0729	5.0812	3.6375
C7	2.5360	3.2516	2.6633	3.2470	1.3434	2.1046		1.0913	1.5195	2.1511	2.1512	2.5470	3.5151	2.9261	4.0076	2.5882
H8	2.7617	3.5208	2.4307	3.5198	2.1087	3.0744	1.0913		2.2242	3.1015	2.5276	2.9451	3.8913	3.1205	4.1210	2.6992
C9	3.9587	4.5814	4.1824	4.5807	2.5346	2.7537	1.5195	2.2242		1.1004	1.0997	1.5316	2.2287	2.5488	3.5390	2.8038
H10	4.1709	4.7208	4.6468	4.6483	2.6536	2.4189	2.1511	3.1015	1.1004		1.7678	2.1596	2.6325	3.1788	4.1053	3.4391
H11	4.5917	5.3662	4.6787	5.0869	3.2734	3.5715	2.1512	2.5276	1.0997	1.7678		2.1521	2.4818	3.3080	4.2023	3.6688
C12	4.8667	5.2598	4.9911	5.6850	3.5525	3.7678	2.5470	2.9451	1.5316	2.1596	2.1521		1.0897	1.3419	2.1232	2.1215
H13	5.9075	6.3225	6.0418	6.6744	4.5371	4.6418	3.5151	3.8913	2.2287	2.6325	2.4818	1.0897		2.1063	2.4512	3.0825
C14	4.7945	4.9588	4.8304	5.7689	3.7435	4.0729	2.9261	3.1205	2.5488	3.1788	3.3080	1.3419	2.1063		1.0858	1.0859
H15	5.7834	5.8468	5.7817	6.7890	4.7974	5.0812	4.0076	4.1210	3.5390	4.1053	4.2023	2.1232	2.4512	1.0858		1.8507
H16	3.9745	4.0302	3.9718	5.0141	3.1709	3.6375	2.5882	2.6992	2.8038	3.4391	3.6688	2.1215	3.0825	1.0859	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.197	C1	C5	C7	124.517
H2	C1	H3	108.428	H2	C1	H4	107.798
H2	C1	C5	110.892	H3	C1	H4	108.402
H3	C1	C5	110.315	H4	C1	C5	110.910
C5	C7	H8	119.652	C5	C7	C9	124.471
H6	C5	C7	119.285	C7	C9	H10	109.340
C7	C9	H11	109.388	C7	C9	C12	113.185
H8	C7	C9	115.868	C9	C12	H13	115.438
C9	C12	C14	124.868	H10	C9	H11	106.929
H10	C9	C12	109.175	H11	C9	C12	108.631
C12	C14	H15	121.639	C12	C14	H16	121.463
H13	C12	C14	119.685	H15	C14	H16	116.898

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.578	-0.300
2	H	0.194	0.100
3	H	0.189	0.093
4	H	0.194	0.095
5	C	-0.166	-0.047
6	H	0.177	0.122
7	C	-0.152	-0.271
8	H	0.181	0.175
9	C	-0.472	-0.104
10	H	0.205	0.075
11	H	0.204	0.083
12	C	-0.154	-0.019
13	H	0.181	0.089
14	C	-0.369	-0.448
15	H	0.178	0.169
16	H	0.186	0.188

	x	y	z	Total
	0.262	-0.154	-0.040	0.306
CHELPG
AIM
ESP	0.273	-0.154	-0.049	0.317

	x	y	z
x	10.391	0.568	-0.689
y	0.568	8.165	0.222
z	-0.689	0.222	6.178

<r²>	232.340
(<r²>)^1/2	15.243

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

using model chemistry: MP2/3-21G

States and conformations

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