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	hartrees
Energy at 0K	-234.494012
Energy at 298.15K	-234.503844
HF Energy	-234.494012
Nuclear repulsion energy	213.321361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3098	11.99
2	A'	3189	3020	16.89
3	A'	3186	3017	2.91
4	A'	3175	3007	8.57
5	A'	3163	2995	25.06
6	A'	3162	2994	20.05
7	A'	3079	2916	16.63
8	A'	3054	2892	26.31
9	A'	1784	1689	17.10
10	A'	1725	1634	2.53
11	A'	1539	1458	4.94
12	A'	1503	1424	3.29
13	A'	1475	1397	1.74
14	A'	1443	1367	6.58
15	A'	1399	1325	12.64
16	A'	1354	1282	4.06
17	A'	1338	1267	1.10
18	A'	1305	1236	0.02
19	A'	1214	1150	3.93
20	A'	1118	1058	3.38
21	A'	1052	996	2.89
22	A'	964	913	1.53
23	A'	915	866	1.75
24	A'	569	539	2.76
25	A'	472	447	0.38
26	A'	320	303	0.52
27	A'	158	149	0.74
28	A"	3154	2987	25.08
29	A"	3081	2918	15.22
30	A"	1532	1451	6.80
31	A"	1304	1235	0.17
32	A"	1115	1056	1.55
33	A"	1060	1004	33.97
34	A"	1003	950	7.75
35	A"	948	898	39.57
36	A"	885	838	1.25
37	A"	768	728	6.52
38	A"	639	605	0.91
39	A"	315	298	1.47
40	A"	244	231	0.74
41	A"	161	152	0.82
42	A"	105	99	0.29

Atom	x (Å)	y (Å)	z (Å)
H1	-0.064	3.832	0.000
H2	1.348	2.745	0.000
C3	0.324	2.873	0.000
H4	-1.515	1.960	0.000
C5	-0.490	1.807	0.000
H6	1.022	0.368	0.000
C7	0.000	0.512	0.000
H8	-1.845	-0.357	0.000
C9	-0.825	-0.545	0.000
H10	-0.829	-2.450	0.876
H11	-0.829	-2.450	-0.876
C12	-0.405	-1.957	0.000
H13	1.324	-3.252	0.000
H14	1.557	-1.726	-0.875
H15	1.557	-1.726	0.875
C16	1.109	-2.181	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.7814	1.0344	2.3681	2.0687	3.6299	3.3207	4.5516	4.4420	6.3888	6.3888	5.7983	7.2186	5.8546	5.8546	6.1260
H2	1.7814		1.0321	2.9688	2.0639	2.3997	2.6091	4.4519	3.9431	5.7010	5.7010	5.0183	5.9977	4.5606	4.5606	4.9323
C3	1.0344	1.0321		2.0527	1.3407	2.6002	2.3832	3.8902	3.6053	5.5164	5.5164	4.8840	6.2060	4.8406	4.8406	5.1143
H4	2.3681	2.9688	2.0527		1.0359	2.9952	2.0960	2.3407	2.5980	4.5489	4.5489	4.0709	5.9354	4.8775	4.8775	4.9024
C5	2.0687	2.0639	1.3407	1.0359		2.0879	1.3855	2.5534	2.3758	4.3602	4.3602	3.7650	5.3752	4.1763	4.1763	4.2971
H6	3.6299	2.3997	2.6002	2.9952	2.0879		1.0321	2.9569	2.0604	3.4836	3.4836	2.7278	3.6328	2.3313	2.3313	2.5505
C7	3.3207	2.6091	2.3832	2.0960	1.3855	1.0321		2.0389	1.3404	3.1981	3.1981	2.5012	3.9900	2.8629	2.8629	2.9120
H8	4.5516	4.4519	3.8902	2.3407	2.5534	2.9569	2.0389		1.0363	2.4863	2.4863	2.1517	4.2920	3.7699	3.7699	3.4712
C9	4.4420	3.9431	3.6053	2.5980	2.3758	2.0604	1.3404	1.0363		2.0976	2.0976	1.4732	3.4571	2.7997	2.7997	2.5336
H10	6.3888	5.7010	5.5164	4.5489	4.3602	3.4836	3.1981	2.4863	2.0976		1.7528	1.0913	2.4586	3.0473	2.4937	2.1434
H11	6.3888	5.7010	5.5164	4.5489	4.3602	3.4836	3.1981	2.4863	2.0976	1.7528		1.0913	2.4586	2.4937	3.0473	2.1434
C12	5.7983	5.0183	4.8840	4.0709	3.7650	2.7278	2.5012	2.1517	1.4732	1.0913	1.0913		2.1609	2.1614	2.1614	1.5307
H13	7.2186	5.9977	6.2060	5.9354	5.3752	3.6328	3.9900	4.2920	3.4571	2.4586	2.4586	2.1609		1.7751	1.7751	1.0926
H14	5.8546	4.5606	4.8406	4.8775	4.1763	2.3313	2.8629	3.7699	2.7997	3.0473	2.4937	2.1614	1.7751		1.7501	1.0837
H15	5.8546	4.5606	4.8406	4.8775	4.1763	2.3313	2.8629	3.7699	2.7997	2.4937	3.0473	2.1614	1.7751	1.7501		1.0837
C16	6.1260	4.9323	5.1143	4.9024	4.2971	2.5505	2.9120	3.4712	2.5336	2.1434	2.1434	1.5307	1.0926	1.0837	1.0837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.089	H1	C3	C5	120.599
H2	C3	C5	120.312	C3	C5	H4	118.912
C3	C5	C7	121.883	H4	C5	C7	119.205
C5	C7	H6	118.726	C5	C7	C9	121.271
H6	C7	C9	120.003	C7	C9	H8	117.587
C7	C9	C12	125.429	H8	C9	C12	116.985
C9	C12	H10	108.849	C9	C12	H11	108.849
C9	C12	C16	114.999	H10	C12	H11	106.846
H10	C12	C16	108.498	H11	C12	C16	108.498
C12	C16	H13	109.791	C12	C16	H14	110.358
C12	C16	H15	110.358	H13	C16	H14	109.301
H13	C16	H15	109.301	H14	C16	H15	107.694

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: M06-2X/6-31G*

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	H	0.162
2	H	0.157
3	C	-0.396
4	H	0.151
5	C	-0.090
6	H	0.148
7	C	-0.131
8	H	0.147
9	C	-0.156
10	H	0.168
11	H	0.168
12	C	-0.333
13	H	0.164
14	H	0.165
15	H	0.165
16	C	-0.489

	x	y	z	Total
	-0.139	-0.607	0.000	0.623
CHELPG
AIM
ESP

	x	y	z
x	9.300	1.780	0.000
y	1.780	15.104	0.000
z	0.000	0.000	5.225

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)