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	hartrees
Energy at 0K	-233.957417
Energy at 298.15K	-233.967078
HF Energy	-233.014134
Nuclear repulsion energy	215.278696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3313	3129	7.30
2	A	3220	3041	7.47
3	A	3207	3029	27.06
4	A	3205	3027	13.15
5	A	3198	3021	4.45
6	A	3192	3015	2.83
7	A	3171	2995	11.56
8	A	3123	2949	9.89
9	A	3094	2923	19.23
10	A	3076	2905	18.14
11	A	1738	1642	0.84
12	A	1703	1608	8.67
13	A	1523	1439	8.30
14	A	1510	1427	5.25
15	A	1493	1410	8.25
16	A	1455	1374	3.62
17	A	1431	1352	2.57
18	A	1376	1300	0.63
19	A	1342	1268	1.33
20	A	1332	1258	3.80
21	A	1323	1249	0.99
22	A	1233	1164	1.06
23	A	1145	1082	3.67
24	A	1128	1065	4.13
25	A	1075	1016	0.85
26	A	1060	1001	7.75
27	A	1049	991	7.10
28	A	1026	969	23.83
29	A	969	915	9.38
30	A	950	897	23.78
31	A	940	888	1.89
32	A	898	848	1.93
33	A	787	743	0.23
34	A	603	570	4.74
35	A	547	516	5.07
36	A	468	442	0.21
37	A	323	305	0.37
38	A	283	267	1.26
39	A	212	201	0.97
40	A	158	149	0.49
41	A	134	126	0.06
42	A	75	71	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	2.729	0.462	0.033
H2	2.950	1.291	-0.644
H3	2.661	0.859	1.047
H4	3.583	-0.218	-0.010
C5	1.463	-0.234	-0.360
H6	1.430	-0.663	-1.360
C7	0.390	-0.364	0.427
H8	0.411	0.070	1.425
C9	-0.876	-1.058	0.031
H10	-0.737	-1.568	-0.929
H11	-1.108	-1.847	0.757
C12	-2.067	-0.138	-0.063
H13	-3.036	-0.623	-0.143
C14	-2.005	1.196	-0.067
H15	-2.900	1.798	-0.146
H16	-1.057	1.716	0.001

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0930	1.0908	1.0930	1.4976	2.2122	2.5114	2.7316	3.9122	4.1302	4.5357	4.8337	5.8684	4.7911	5.7881	3.9884
H2	1.0930		1.7692	1.7549	2.1492	2.5770	3.2310	3.4954	4.5400	4.6741	5.3172	5.2484	6.3043	4.9893	5.8935	4.0814
H3	1.0908	1.7692		1.7689	2.1477	3.1025	2.6531	2.4142	4.1496	4.6199	4.6488	4.9575	6.0056	4.8088	5.7648	3.9566
H4	1.0930	1.7549	1.7689		2.1493	2.5798	3.2263	3.4934	4.5377	4.6185	5.0244	5.6506	6.6325	5.7643	6.7911	5.0274
C5	1.4976	2.1492	2.1477	2.1493		1.0880	1.3368	2.0938	2.5101	2.6345	3.2333	3.5430	4.5203	3.7621	4.8178	3.2067
H6	2.2122	2.5770	3.1025	2.5798	1.0880		2.0886	3.0540	2.7215	2.3871	3.5097	3.7660	4.6285	4.1138	5.1266	3.7010
C7	2.5114	3.2310	2.6531	3.2263	1.3368	2.0886		1.0881	1.4970	2.1351	2.1333	2.5151	3.4824	2.9002	3.9784	2.5691
H8	2.7316	3.4954	2.4142	3.4934	2.0938	3.0540	1.0881		2.2069	3.0888	2.5350	2.8973	3.8494	3.0543	4.0520	2.6251
C9	3.9122	4.5400	4.1496	4.5377	2.5101	2.7215	1.4970	2.2069		1.0961	1.0967	1.5077	2.2099	2.5224	3.5052	2.7796
H10	4.1302	4.6741	4.6199	4.6185	2.6345	2.3871	2.1351	3.0888	1.0961		1.7488	2.1361	2.6065	3.1601	4.0769	3.4274
H11	4.5357	5.3172	4.6488	5.0244	3.2333	3.5097	2.1333	2.5350	1.0967	1.7488		2.1244	2.4545	3.2773	4.1611	3.6420
C12	4.8337	5.2484	4.9575	5.6506	3.5430	3.7660	2.5151	2.8973	1.5077	2.1361	2.1244		1.0869	1.3348	2.1094	2.1111
H13	5.8684	6.3043	6.0056	6.6325	4.5203	4.6285	3.4824	3.8494	2.2099	2.6065	2.4545	1.0869		2.0921	2.4251	3.0666
C14	4.7911	4.9893	4.8088	5.7643	3.7621	4.1138	2.9002	3.0543	2.5224	3.1601	3.2773	1.3348	2.0921		1.0822	1.0828
H15	5.7881	5.8935	5.7648	6.7911	4.8178	5.1266	3.9784	4.0520	3.5052	4.0769	4.1611	2.1094	2.4251	1.0822		1.8505
H16	3.9884	4.0814	3.9566	5.0274	3.2067	3.7010	2.5691	2.6251	2.7796	3.4274	3.6420	2.1111	3.0666	1.0828	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.755	C1	C5	C7	124.664
H2	C1	H3	108.221	H2	C1	H4	106.788
H2	C1	C5	111.153	H3	C1	H4	108.184
H3	C1	C5	111.165	H4	C1	C5	111.158
C5	C7	H8	119.058	C5	C7	C9	124.601
H6	C5	C7	118.581	C7	C9	H10	109.882
C7	C9	H11	109.704	C7	C9	C12	113.658
H8	C7	C9	116.335	C9	C12	H13	115.853
C9	C12	C14	124.983	H10	C9	H11	105.789
H10	C9	C12	109.221	H11	C9	C12	108.276
C12	C14	H15	121.203	C12	C14	H16	121.328
H13	C12	C14	119.160	H15	C14	H16	117.468

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

using model chemistry: MP2/6-31G(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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All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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