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	hartrees
Energy at 0K	-233.078096
Energy at 298.15K	-233.088128
HF Energy	-233.078096
Nuclear repulsion energy	215.136486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3366	3051	21.92
2	A	3293	2985	9.07
3	A	3276	2969	43.83
4	A	3274	2967	29.69
5	A	3269	2963	6.37
6	A	3227	2925	17.94
7	A	3195	2896	31.92
8	A	3174	2877	19.32
9	A	3153	2858	44.21
10	A	3139	2845	37.77
11	A	1882	1705	1.16
12	A	1839	1667	19.99
13	A	1610	1459	10.42
14	A	1597	1448	5.27
15	A	1593	1444	8.77
16	A	1568	1422	3.97
17	A	1539	1395	3.44
18	A	1498	1358	2.83
19	A	1445	1310	1.87
20	A	1434	1300	2.11
21	A	1430	1296	3.60
22	A	1328	1204	1.86
23	A	1228	1113	4.78
24	A	1188	1077	6.45
25	A	1175	1065	5.66
26	A	1140	1033	9.90
27	A	1113	1008	12.16
28	A	1107	1004	24.25
29	A	1073	973	57.75
30	A	1039	941	3.13
31	A	973	882	0.94
32	A	968	877	2.75
33	A	856	776	0.48
34	A	644	584	5.81
35	A	596	540	7.47
36	A	496	449	0.43
37	A	340	308	0.20
38	A	303	275	1.96
39	A	228	206	0.77
40	A	167	151	0.57
41	A	141	128	0.09
42	A	84	76	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.769	0.472	0.024
H2	3.006	1.247	-0.697
H3	2.699	0.930	1.002
H4	3.606	-0.218	0.033
C5	1.498	-0.233	-0.344
H6	1.479	-0.714	-1.308
C7	0.428	-0.303	0.412
H8	0.441	0.178	1.375
C9	-0.837	-1.024	0.047
H10	-0.699	-1.554	-0.890
H11	-1.029	-1.794	0.790
C12	-2.080	-0.173	-0.057
H13	-3.003	-0.722	-0.129
C14	-2.138	1.138	-0.080
H15	-3.079	1.645	-0.166
H16	-1.258	1.747	-0.022

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0850	1.0821	1.0849	1.4984	2.2003	2.4957	2.7072	3.9035	4.1187	4.4880	4.8923	5.8958	4.9526	5.9672	4.2244
H2	1.0850		1.7550	1.7435	2.1419	2.5592	3.2059	3.4659	4.5253	4.6487	5.2669	5.3194	6.3488	5.1817	6.1209	4.3461
H3	1.0821	1.7550		1.7544	2.1459	3.0860	2.6505	2.4090	4.1511	4.6148	4.6220	5.0181	6.0434	4.9609	5.9382	4.1686
H4	1.0849	1.7435	1.7544		2.1414	2.5630	3.2016	3.4606	4.5157	4.6015	4.9539	5.6875	6.6306	5.9030	6.9428	5.2467
C5	1.4984	2.1419	2.1459	2.1414		1.0771	1.3121	2.0594	2.4964	2.6215	3.1798	3.5907	4.5331	3.8949	4.9509	3.4094
H6	2.2003	2.5592	3.0860	2.5630	1.0771		2.0566	3.0114	2.7010	2.3716	3.4436	3.8112	4.6346	4.2447	5.2578	3.8991
C7	2.4957	3.2059	2.6505	3.2016	1.3121	2.0566		1.0766	1.5010	2.1285	2.1188	2.5555	3.4989	2.9840	4.0537	2.6902
H8	2.7072	3.4659	2.4090	3.4606	2.0594	3.0114	1.0766		2.2002	3.0709	2.5285	2.9208	3.8644	3.1124	4.1128	2.7016
C9	3.9035	4.5253	4.1511	4.5157	2.4964	2.7010	1.5010	2.2002		1.0855	1.0874	1.5104	2.1943	2.5263	3.4926	2.8039
H10	4.1187	4.6487	4.6148	4.6015	2.6215	2.3716	2.1285	3.0709	1.0855		1.7293	2.1232	2.5651	3.1577	4.0525	3.4589
H11	4.4880	5.2669	4.6220	4.9539	3.1798	3.4436	2.1188	2.5285	1.0874	1.7293		2.1102	2.4277	3.2536	4.1171	3.6407
C12	4.8923	5.3194	5.0181	5.6875	3.5907	3.8112	2.5555	2.9208	1.5104	2.1232	2.1102		1.0760	1.3124	2.0775	2.0892
H13	5.8958	6.3488	6.0434	6.6306	4.5331	4.6346	3.4989	3.8644	2.1943	2.5651	2.4277	1.0760		2.0517	2.3688	3.0253
C14	4.9526	5.1817	4.9609	5.9030	3.8949	4.2447	2.9840	3.1124	2.5263	3.1577	3.2536	1.3124	2.0517		1.0727	1.0716
H15	5.9672	6.1209	5.9382	6.9428	4.9509	5.2578	4.0537	4.1128	3.4926	4.0525	4.1171	2.0775	2.3688	1.0727		1.8292
H16	4.2244	4.3461	4.1686	5.2467	3.4094	3.8991	2.6902	2.7016	2.8039	3.4589	3.6407	2.0892	3.0253	1.0716	1.8292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.407	C1	C5	C7	125.112
H2	C1	H3	108.161	H2	C1	H4	106.928
H2	C1	C5	110.999	H3	C1	H4	108.111
H3	C1	C5	111.500	H4	C1	C5	110.965
C5	C7	H8	118.789	C5	C7	C9	124.972
H6	C5	C7	118.481	C7	C9	H10	109.712
C7	C9	H11	108.831	C7	C9	C12	116.119
H8	C7	C9	116.236	C9	C12	H13	115.047
C9	C12	C14	126.870	H10	C9	H11	105.471
H10	C9	C12	108.644	H11	C9	C12	107.522
C12	C14	H15	120.830	C12	C14	H16	122.083
H13	C12	C14	118.080	H15	C14	H16	117.086

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

using model chemistry: HF/Def2TZVPP

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	-0.137
2	H	0.061
3	H	0.057
4	H	0.061
5	C	-0.062
6	H	0.045
7	C	-0.144
8	H	0.060
9	C	0.059
10	H	0.048
11	H	0.051
12	C	-0.141
13	H	0.065
14	C	-0.154
15	H	0.072
16	H	0.059

	x	y	z	Total
	0.302	-0.304	-0.052	0.431
CHELPG
AIM
ESP

	x	y	z
x	12.711	0.044	-0.834
y	0.044	10.416	0.100
z	-0.834	0.100	8.318

<r²>	235.450
(<r²>)^1/2	15.344

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

using model chemistry: HF/Def2TZVPP

States and conformations

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