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	hartrees
Energy at 0K	-234.487024
Energy at 298.15K	-234.496648
HF Energy	-234.487024
Nuclear repulsion energy	214.769925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3095	14.66
2	A	3189	3020	8.60
3	A	3175	3007	17.37
4	A	3170	3002	40.27
5	A	3160	2992	8.27
6	A	3154	2987	2.12
7	A	3129	2963	17.63
8	A	3086	2922	15.04
9	A	3070	2907	24.68
10	A	3052	2890	23.93
11	A	1800	1704	0.97
12	A	1758	1665	11.28
13	A	1525	1444	8.97
14	A	1515	1435	5.86
15	A	1498	1419	8.03
16	A	1466	1388	2.53
17	A	1441	1365	2.64
18	A	1390	1317	0.55
19	A	1342	1271	2.19
20	A	1338	1267	1.25
21	A	1322	1252	3.40
22	A	1233	1168	1.09
23	A	1150	1089	3.66
24	A	1130	1070	5.44
25	A	1080	1023	0.53
26	A	1064	1008	5.05
27	A	1049	993	8.75
28	A	1022	967	26.94
29	A	975	923	24.25
30	A	961	910	19.12
31	A	943	893	0.86
32	A	909	861	2.31
33	A	790	748	0.37
34	A	601	569	4.92
35	A	549	520	6.62
36	A	473	448	0.23
37	A	330	312	0.32
38	A	286	271	1.57
39	A	203	193	1.19
40	A	157	149	0.48
41	A	134	127	0.04
42	A	71	67	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.690	0.480	-0.012
H2	2.932	1.162	-0.832
H3	2.533	1.070	0.892
H4	3.546	-0.181	0.144
C5	1.485	-0.298	-0.328
H6	1.490	-0.909	-1.170
C7	0.385	-0.245	0.428
H8	0.385	0.365	1.272
C9	-0.823	-1.018	0.114
H10	-0.632	-1.619	-0.779
H11	-1.031	-1.700	0.947
C12	-2.031	-0.195	-0.123
H13	-2.917	-0.694	-0.345
C14	-2.063	1.139	-0.079
H15	-2.956	1.640	-0.260
H16	-1.211	1.695	0.129

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0939	1.0909	1.0926	1.4691	2.1705	2.4562	2.6415	3.8213	4.0036	4.4178	4.7712	5.7386	4.7991	5.7698	4.0885
H2	1.0939		1.7718	1.7702	2.1173	2.5466	3.1713	3.3988	4.4443	4.5210	5.2022	5.1947	6.1562	5.0517	5.9354	4.2863
H3	1.0909	1.7718		1.7755	2.1110	3.0420	2.5602	2.2922	4.0277	4.4759	4.5134	4.8436	5.8598	4.6971	5.6371	3.8711
H4	1.0926	1.7702	1.7755		2.1182	2.5469	3.1746	3.4011	4.4489	4.5140	4.8890	5.5844	6.5021	5.7667	6.7648	5.1138
C5	1.4691	2.1173	2.1110	2.1182		1.0404	1.3354	2.0514	2.4574	2.5352	3.1492	3.5237	4.4195	3.8355	4.8458	3.3833
H6	2.1705	2.5466	3.0420	2.5469	1.0404		2.0530	2.9675	2.6475	2.2709	3.3854	3.7420	4.4882	4.2428	5.2044	3.9696
C7	2.4562	3.1713	2.5602	3.1746	1.3354	2.0530		1.0410	1.4682	2.0927	2.0954	2.4794	3.4211	2.8573	3.8977	2.5301
H8	2.6415	3.3988	2.2922	3.4011	2.0514	2.9675	1.0410		2.1704	3.0291	2.5244	2.8456	3.8257	2.9003	3.8901	2.3708
C9	3.8213	4.4443	4.0277	4.4489	2.4574	2.6475	1.4682	2.1704		1.0936	1.0963	1.4812	2.1681	2.4951	3.4286	2.7407
H10	4.0036	4.5210	4.4759	4.5140	2.5352	2.2709	2.0927	3.0291	1.0936		1.7740	2.1014	2.5031	3.1845	4.0360	3.4843
H11	4.4178	5.2022	4.5134	4.8890	3.1492	3.3854	2.0954	2.5244	1.0963	1.7740		2.1004	2.4979	3.1898	4.0397	3.4969
C12	4.7712	5.1947	4.8436	5.5844	3.5237	3.7420	2.4794	2.8456	1.4812	2.1014	2.1004		1.0402	1.3349	2.0594	2.0761
H13	5.7386	6.1562	5.8598	6.5021	4.4195	4.4882	3.4211	3.8257	2.1681	2.5031	2.4979	1.0402		2.0395	2.3358	2.9738
C14	4.7991	5.0517	4.6971	5.7667	3.8355	4.2428	2.8573	2.9003	2.4951	3.1845	3.1898	1.3349	2.0395		1.0404	1.0385
H15	5.7698	5.9354	5.6371	6.7648	4.8458	5.2044	3.8977	3.8901	3.4286	4.0360	4.0397	2.0594	2.3358	1.0404		1.7890
H16	4.0885	4.2863	3.8711	5.1138	3.3833	3.9696	2.5301	2.3708	2.7407	3.4843	3.4969	2.0761	2.9738	1.0385	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.742	C1	C5	C7	122.211
H2	C1	H3	108.386	H2	C1	H4	108.118
H2	C1	C5	110.545	H3	C1	H4	108.807
H3	C1	C5	110.220	H4	C1	C5	110.694
C5	C7	H8	118.843	C5	C7	C9	122.382
H6	C5	C7	119.046	C7	C9	H10	108.667
C7	C9	H11	108.717	C7	C9	C12	114.411
H8	C7	C9	118.775	C9	C12	H13	117.535
C9	C12	C14	124.663	H10	C9	H11	108.204
H10	C9	C12	108.455	H11	C9	C12	108.227
C12	C14	H15	119.714	C12	C14	H16	121.524
H13	C12	C14	117.801	H15	C14	H16	118.760

All results from a given calculation for C₆H₁₀ (1,4-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	C	-0.523
2	H	0.171
3	H	0.167
4	H	0.171
5	C	-0.127
6	H	0.146
7	C	-0.125
8	H	0.149
9	C	-0.375
10	H	0.172
11	H	0.170
12	C	-0.102
13	H	0.151
14	C	-0.361
15	H	0.157
16	H	0.160

	x	y	z	Total
	0.282	-0.242	-0.041	0.374
CHELPG
AIM
ESP

	x	y	z
x	11.713	0.353	-0.826
y	0.353	9.116	0.273
z	-0.826	0.273	6.724

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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