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	hartrees
Energy at 0K	-38.693122
Energy at 298.15K	-38.703028
Nuclear repulsion energy	116.500001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3421	3072	43.50
2	A	3351	3010	29.71
3	A	3338	2998	29.18
4	A	3330	2991	52.21
5	A	3328	2989	33.98
6	A	3292	2956	28.63
7	A	3264	2931	56.86
8	A	3252	2920	36.12
9	A	3212	2884	30.19
10	A	3211	2884	92.38
11	A	1900	1706	0.75
12	A	1855	1666	14.82
13	A	1623	1457	9.80
14	A	1609	1445	3.30
15	A	1609	1445	7.82
16	A	1558	1399	3.37
17	A	1551	1393	4.99
18	A	1509	1355	3.88
19	A	1442	1295	1.14
20	A	1428	1282	3.46
21	A	1422	1277	6.25
22	A	1324	1189	2.35
23	A	1227	1102	4.27
24	A	1185	1064	14.09
25	A	1173	1053	9.18
26	A	1140	1024	38.01
27	A	1131	1016	13.30
28	A	1106	994	4.34
29	A	1049	942	56.98
30	A	1028	923	4.23
31	A	983	883	0.92
32	A	967	868	2.32
33	A	858	770	0.93
34	A	645	579	9.12
35	A	577	518	6.93
36	A	489	439	0.51
37	A	335	301	0.17
38	A	293	263	2.13
39	A	223	200	0.78
40	A	167	150	0.65
41	A	122	110	0.03
42	A	81	73	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	2.777	0.448	0.029
H2	3.027	1.209	-0.714
H3	2.685	0.935	1.001
H4	3.615	-0.252	0.073
C5	1.493	-0.271	-0.347
H6	1.489	-0.785	-1.302
C7	0.387	-0.308	0.417
H8	0.385	0.210	1.369
C9	-0.885	-1.048	0.051
H10	-0.752	-1.567	-0.900
H11	-1.074	-1.823	0.800
C12	-2.128	-0.170	-0.032
H13	-3.074	-0.700	-0.039
C14	-2.142	1.174	-0.116
H15	-3.078	1.714	-0.181
H16	-1.233	1.761	-0.119

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0930	1.0902	1.0930	1.5183	2.2253	2.5357	2.7520	3.9557	4.1682	4.5363	4.9443	5.9627	4.9735	5.9938	4.2216
H2	1.0930		1.7704	1.7604	2.1628	2.5860	3.2481	3.5106	4.5814	4.6928	5.3203	5.3807	6.4288	5.2037	6.1497	4.3372
H3	1.0902	1.7704		1.7697	2.1657	3.1133	2.6770	2.4402	4.1931	4.6567	4.6667	5.0459	6.0766	4.9602	5.9351	4.1583
H4	1.0930	1.7604	1.7697		2.1627	2.5874	3.2460	3.5108	4.5698	4.6628	4.9978	5.7447	6.7047	5.9332	6.9803	5.2525
C5	1.5183	2.1628	2.1657	2.1627		1.0851	1.3443	2.0989	2.5338	2.6507	3.2116	3.6369	4.5979	3.9183	4.9865	3.4076
H6	2.2253	2.5860	3.1133	2.5874	1.0851		2.0966	3.0573	2.7457	2.4073	3.4734	3.8832	4.7357	4.2927	5.3256	3.9103
C7	2.5357	3.2481	2.6770	3.2460	1.3443	2.0966		1.0844	1.5167	2.1484	2.1395	2.5593	3.5133	2.9792	4.0567	2.6819
H8	2.7520	3.5106	2.4402	3.5108	2.0989	3.0573	1.0844		2.2208	3.0980	2.5662	2.9024	3.8436	3.0849	4.0815	2.6903
C9	3.9557	4.5814	4.1931	4.5698	2.5338	2.7457	1.5167	2.2208		1.0917	1.0937	1.5244	2.2183	2.5583	3.5346	2.8354
H10	4.1682	4.6928	4.6567	4.6628	2.6507	2.4073	2.1484	3.0980	1.0917		1.7484	2.1448	2.6242	3.1718	4.0858	3.4517
H11	4.5363	5.3203	4.6667	4.9978	3.2116	3.4734	2.1395	2.5662	1.0937	1.7484		2.1300	2.4426	3.3110	4.1824	3.7032
C12	4.9443	5.3807	5.0459	5.7447	3.6369	3.8832	2.5593	2.9024	1.5244	2.1448	2.1300		1.0840	1.3469	2.1152	2.1300
H13	5.9627	6.4288	6.0766	6.7047	4.5979	4.7357	3.5133	3.8436	2.2183	2.6242	2.4426	1.0840		2.0947	2.4182	3.0741
C14	4.9735	5.2037	4.9602	5.9332	3.9183	4.2927	2.9792	3.0849	2.5583	3.1718	3.3110	1.3469	2.0947		1.0831	1.0813
H15	5.9938	6.1497	5.9351	6.9803	4.9865	5.3256	4.0567	4.0815	3.5346	4.0858	4.1824	2.1152	2.4182	1.0831		1.8468
H16	4.2216	4.3372	4.1583	5.2525	3.4076	3.9103	2.6819	2.6903	2.8354	3.4517	3.7032	2.1300	3.0741	1.0813	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.483	C1	C5	C7	124.588
H2	C1	H3	108.370	H2	C1	H4	107.278
H2	C1	C5	110.787	H3	C1	H4	108.308
H3	C1	C5	111.190	H4	C1	C5	110.774
C5	C7	H8	119.194	C5	C7	C9	124.543
H6	C5	C7	118.929	C7	C9	H10	109.826
C7	C9	H11	109.016	C7	C9	C12	114.607
H8	C7	C9	116.259	C9	C12	H13	115.485
C9	C12	C14	125.884	H10	C9	H11	106.275
H10	C9	C12	109.013	H11	C9	C12	107.759
C12	C14	H15	120.633	C12	C14	H16	122.236
H13	C12	C14	118.623	H15	C14	H16	117.132

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

using model chemistry: HF/CEP-31G*

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	-0.375
2	H	0.109
3	H	0.136
4	H	0.111
5	C	-0.262
6	H	0.262
7	C	-0.253
8	H	0.276
9	C	-0.140
10	H	0.133
11	H	0.082
12	C	-0.229
13	H	0.248
14	C	-0.484
15	H	0.174
16	H	0.211

	x	y	z	Total
	0.263	-0.289	-0.066	0.396
CHELPG
AIM
ESP

	x	y	z
x	11.534	0.124	-1.046
y	0.124	9.509	-0.028
z	-1.046	-0.028	6.953

<r²>	192.374
(<r²>)^1/2	13.870

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

using model chemistry: HF/CEP-31G*

States and conformations

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