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	hartrees
Energy at 0K	-234.289962
Energy at 298.15K	-234.299413
Nuclear repulsion energy	212.697725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3153	13.90
2	A	3079	3061	7.83
3	A	3065	3047	22.62
4	A	3062	3044	50.45
5	A	3055	3037	6.27
6	A	3044	3027	1.82
7	A	3013	2995	15.54
8	A	2962	2945	14.10
9	A	2954	2937	33.13
10	A	2925	2908	28.22
11	A	1703	1693	1.66
12	A	1667	1657	16.17
13	A	1412	1404	10.57
14	A	1399	1391	5.81
15	A	1383	1375	13.55
16	A	1372	1364	0.96
17	A	1343	1335	1.39
18	A	1308	1301	0.12
19	A	1275	1268	2.29
20	A	1272	1265	0.75
21	A	1250	1243	4.45
22	A	1172	1165	1.24
23	A	1100	1093	6.51
24	A	1087	1080	6.56
25	A	1015	1009	5.06
26	A	1012	1006	0.03
27	A	995	989	8.57
28	A	967	961	24.46
29	A	920	915	13.68
30	A	908	903	2.10
31	A	893	888	22.65
32	A	863	858	2.83
33	A	753	748	0.25
34	A	578	575	3.94
35	A	528	525	6.37
36	A	455	452	0.23
37	A	306	304	0.30
38	A	274	272	1.90
39	A	212	211	1.33
40	A	156	155	0.59
41	A	132	131	0.05
42	A	74	74	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	2.780	0.470	0.023
H2	3.036	1.253	-0.724
H3	2.706	0.955	1.017
H4	3.644	-0.229	0.045
C5	1.512	-0.242	-0.345
H6	1.501	-0.749	-1.328
C7	0.406	-0.312	0.421
H8	0.405	0.199	1.402
C9	-0.858	-1.039	0.053
H10	-0.712	-1.597	-0.900
H11	-1.068	-1.826	0.816
C12	-2.093	-0.174	-0.067
H13	-3.045	-0.727	-0.155
C14	-2.116	1.170	-0.083
H15	-3.063	1.722	-0.180
H16	-1.190	1.761	-0.008

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1117	1.1083	1.1118	1.5002	2.2245	2.5308	2.7593	3.9381	4.1613	4.5502	4.9160	5.9497	4.9471	5.9788	4.1749
H2	1.1117		1.7967	1.7768	2.1676	2.5938	3.2671	3.5423	4.5839	4.7111	5.3560	5.3636	6.4205	5.1923	6.1406	4.3161
H3	1.1083	1.7967		1.7961	2.1709	3.1394	2.6925	2.4519	4.1953	4.6762	4.6918	5.0476	6.1057	4.9506	5.9413	4.1086
H4	1.1118	1.7768	1.7961		2.1683	2.5985	3.2611	3.5378	4.5743	4.6629	5.0348	5.7387	6.7114	5.9294	6.9887	5.2284
C5	1.5002	2.1676	2.1709	2.1683		1.1065	1.3469	2.1144	2.5313	2.6625	3.2422	3.6158	4.5868	3.9016	4.9806	3.3799
H6	2.2245	2.5938	3.1394	2.5985	1.1065		2.1095	3.0911	2.7488	2.4081	3.5151	3.8519	4.6955	4.2800	5.3153	3.9098
C7	2.5308	3.2671	2.6925	3.2611	1.3469	2.1095		1.1062	1.5033	2.1553	2.1493	2.5501	3.5238	2.9687	4.0660	2.6517
H8	2.7593	3.5423	2.4519	3.5378	2.1144	3.0911	1.1062		2.2239	3.1261	2.5720	2.9221	3.8973	3.0828	4.1045	2.6406
C9	3.9381	4.5839	4.1953	4.5743	2.5313	2.7488	1.5033	2.2239		1.1143	1.1159	1.5129	2.2198	2.5458	3.5409	2.8203
H10	4.1613	4.7111	4.6762	4.6629	2.6625	2.4081	2.1553	3.1261	1.1143		1.7674	2.1505	2.5994	3.2084	4.1300	3.5071
H11	4.5502	5.3560	4.6918	5.0348	3.2422	3.5151	2.1493	2.5720	1.1159	1.7674		2.1357	2.4622	3.2989	4.1904	3.6827
C12	4.9160	5.3636	5.0476	5.7387	3.6158	3.8519	2.5501	2.9221	1.5129	2.1505	2.1357		1.1050	1.3440	2.1323	2.1360
H13	5.9497	6.4205	6.1057	6.7114	4.5868	4.6955	3.5238	3.8973	2.2198	2.5994	2.4622	1.1050		2.1134	2.4489	3.1071
C14	4.9471	5.1923	4.9506	5.9294	3.9016	4.2800	2.9687	3.0828	2.5458	3.2084	3.2989	1.3440	2.1134		1.1000	1.1013
H15	5.9788	6.1406	5.9413	6.9887	4.9806	5.3153	4.0660	4.1045	3.5409	4.1300	4.1904	2.1323	2.4489	1.1000		1.8809
H16	4.1749	4.3161	4.1086	5.2284	3.3799	3.9098	2.6517	2.6406	2.8203	3.5071	3.6827	2.1360	3.1071	1.1013	1.8809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.348	C1	C5	C7	125.390
H2	C1	H3	108.056	H2	C1	H4	106.084
H2	C1	C5	111.313	H3	C1	H4	107.995
H3	C1	C5	111.785	H4	C1	C5	111.357
C5	C7	H8	118.738	C5	C7	C9	125.184
H6	C5	C7	118.261	C7	C9	H10	109.962
C7	C9	H11	109.401	C7	C9	C12	115.445
H8	C7	C9	116.077	C9	C12	H13	115.093
C9	C12	C14	125.924	H10	C9	H11	104.832
H10	C9	C12	108.940	H11	C9	C12	107.709
C12	C14	H15	121.169	C12	C14	H16	121.427
H13	C12	C14	118.982	H15	C14	H16	117.401

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.016
2	H	0.047
3	H	0.029
4	H	0.046
5	C	-0.078
6	H	-0.017
7	C	-0.049
8	H	-0.015
9	C	0.048
10	H	0.031
11	H	0.042
12	C	-0.105
13	H	-0.008
14	C	0.003
15	H	0.021
16	H	0.021

	x	y	z	Total
	0.394	-0.318	-0.038	0.507
CHELPG
AIM
ESP

	x	y	z
x	13.379	0.371	-0.748
y	0.371	10.087	0.339
z	-0.748	0.339	7.496

<r²>	237.654
(<r²>)^1/2	15.416

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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