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	hartrees
Energy at 0K	-233.294820
Energy at 298.15K	-233.304314
Nuclear repulsion energy	215.155477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3131	8.28
2	A	3086	3040	8.10
3	A	3077	3031	15.54
4	A	3069	3023	31.77
5	A	3057	3012	13.79
6	A	3050	3005	0.96
7	A	3031	2985	8.19
8	A	2971	2927	7.69
9	A	2965	2920	25.18
10	A	2934	2890	19.74
11	A	1732	1706	1.87
12	A	1687	1661	21.23
13	A	1423	1402	18.29
14	A	1409	1388	10.75
15	A	1388	1368	23.85
16	A	1372	1351	1.41
17	A	1351	1331	8.42
18	A	1317	1297	1.82
19	A	1270	1251	1.07
20	A	1266	1247	0.72
21	A	1247	1228	1.04
22	A	1168	1150	1.06
23	A	1103	1086	11.97
24	A	1102	1085	0.93
25	A	1018	1003	6.43
26	A	1015	1000	0.17
27	A	988	973	12.91
28	A	951	937	40.60
29	A	926	912	6.18
30	A	922	908	17.89
31	A	894	880	34.40
32	A	869	856	9.24
33	A	756	744	0.58
34	A	579	571	7.17
35	A	531	523	10.55
36	A	461	454	0.34
37	A	313	309	0.50
38	A	278	274	2.71
39	A	218	215	1.63
40	A	159	157	0.81
41	A	144	142	0.17
42	A	75	74	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	2.738	0.462	0.020
H2	3.002	1.218	-0.742
H3	2.643	0.975	0.992
H4	3.600	-0.227	0.082
C5	1.491	-0.256	-0.336
H6	1.485	-0.798	-1.296
C7	0.386	-0.298	0.415
H8	0.375	0.250	1.371
C9	-0.856	-1.031	0.062
H10	-0.702	-1.595	-0.881
H11	-1.064	-1.807	0.828
C12	-2.069	-0.171	-0.070
H13	-3.027	-0.703	-0.161
C14	-2.059	1.164	-0.088
H15	-2.983	1.742	-0.191
H16	-1.117	1.721	-0.010

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1055	1.1034	1.1056	1.4819	2.2108	2.5031	2.7300	3.8913	4.1080	4.5009	4.8489	5.8843	4.8495	5.8663	4.0551
H2	1.1055		1.7873	1.7682	2.1495	2.5831	3.2373	3.5072	4.5368	4.6531	5.3057	5.3000	6.3541	5.1034	6.0329	4.2132
H3	1.1034	1.7873		1.7863	2.1459	3.1173	2.6548	2.4105	4.1384	4.6154	4.6380	4.9636	6.0241	4.8280	5.7996	3.9612
H4	1.1056	1.7682	1.7863		2.1499	2.5880	3.2323	3.5058	4.5278	4.6160	4.9810	5.6714	6.6489	5.8306	6.8770	5.1042
C5	1.4819	2.1495	2.1459	2.1499		1.1023	1.3369	2.1015	2.5033	2.6270	3.2079	3.5712	4.5441	3.8326	4.9029	3.2892
H6	2.2108	2.5831	3.1173	2.5880	1.1023		2.0937	3.0730	2.7160	2.3644	3.4679	3.8114	4.6540	4.2278	5.2575	3.8432
C7	2.5031	3.2373	2.6548	3.2323	1.3369	2.0937		1.1026	1.4840	2.1319	2.1333	2.5054	3.4848	2.8933	3.9851	2.5524
H8	2.7300	3.5072	2.4105	3.5058	2.1015	3.0730	1.1026		2.2067	3.1047	2.5694	2.8683	3.8510	2.9817	3.9929	2.5087
C9	3.8913	4.5368	4.1384	4.5278	2.5033	2.7160	1.4840	2.2067		1.1099	1.1107	1.4929	2.2074	2.5077	3.5041	2.7646
H10	4.1080	4.6531	4.6154	4.6160	2.6270	2.3644	2.1319	3.1047	1.1099		1.7597	2.1346	2.5930	3.1761	4.1013	3.4539
H11	4.5009	5.3057	4.6380	4.9810	3.2079	3.4679	2.1333	2.5694	1.1107	1.7597		2.1202	2.4599	3.2650	4.1618	3.6266
C12	4.8489	5.3000	4.9636	5.6714	3.5712	3.8114	2.5054	2.8683	1.4929	2.1346	2.1202		1.0999	1.3349	2.1235	2.1183
H13	5.8843	6.3541	6.0241	6.6489	4.5441	4.6540	3.4848	3.8510	2.2074	2.5930	2.4599	1.0999		2.1040	2.4454	3.0895
C14	4.8495	5.1034	4.8280	5.8306	3.8326	4.2278	2.8933	2.9817	2.5077	3.1761	3.2650	1.3349	2.1040		1.0945	1.0974
H15	5.8663	6.0329	5.7996	6.8770	4.9029	5.2575	3.9851	3.9929	3.5041	4.1013	4.1618	2.1235	2.4454	1.0945		1.8753
H16	4.0551	4.2132	3.9612	5.1042	3.2892	3.8432	2.5524	2.5087	2.7646	3.4539	3.6266	2.1183	3.0895	1.0974	1.8753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.876	C1	C5	C7	125.171
H2	C1	H3	108.025	H2	C1	H4	106.202
H2	C1	C5	111.530	H3	C1	H4	107.926
H3	C1	C5	111.367	H4	C1	C5	111.554
C5	C7	H8	118.644	C5	C7	C9	125.021
H6	C5	C7	117.953	C7	C9	H10	109.704
C7	C9	H11	109.773	C7	C9	C12	114.623
H8	C7	C9	116.334	C9	C12	H13	115.895
C9	C12	C14	124.850	H10	C9	H11	104.824
H10	C9	C12	109.309	H11	C9	C12	108.142
C12	C14	H15	121.556	C12	C14	H16	120.809
H13	C12	C14	119.255	H15	C14	H16	117.632

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

using model chemistry: LSDA/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	-0.804
2	H	0.197
3	H	0.186
4	H	0.195
5	C	-0.020
6	H	0.149
7	C	0.099
8	H	0.154
9	C	-0.570
10	H	0.187
11	H	0.195
12	C	-0.056
13	H	0.154
14	C	-0.387
15	H	0.157
16	H	0.164

	x	y	z	Total
	0.429	-0.361	-0.060	0.564
CHELPG
AIM
ESP

	x	y	z
x	14.014	0.200	-0.785
y	0.200	11.105	0.174
z	-0.785	0.174	8.921

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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