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	hartrees
Energy at 0K	-234.576115
Energy at 298.15K	-234.585774
Nuclear repulsion energy	214.891117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3115	13.71
2	A	3179	3035	8.04
3	A	3164	3020	19.03
4	A	3161	3018	49.52
5	A	3156	3013	1.03
6	A	3139	2997	4.50
7	A	3106	2965	17.27
8	A	3061	2922	14.16
9	A	3046	2908	30.21
10	A	3022	2885	27.25
11	A	1772	1691	1.27
12	A	1735	1656	14.22
13	A	1494	1426	9.32
14	A	1482	1415	5.40
15	A	1465	1398	11.24
16	A	1444	1379	2.61
17	A	1412	1348	2.30
18	A	1372	1310	0.35
19	A	1336	1276	1.50
20	A	1329	1269	2.87
21	A	1313	1254	3.10
22	A	1224	1169	1.16
23	A	1141	1089	4.91
24	A	1119	1068	6.83
25	A	1070	1021	0.72
26	A	1056	1008	8.87
27	A	1045	998	4.23
28	A	1024	978	22.51
29	A	965	921	21.05
30	A	952	909	18.73
31	A	935	893	1.47
32	A	900	859	2.67
33	A	790	754	0.30
34	A	599	572	4.55
35	A	548	523	5.55
36	A	468	447	0.22
37	A	315	300	0.30
38	A	281	269	1.65
39	A	219	209	0.99
40	A	159	152	0.58
41	A	136	130	0.07
42	A	78	75	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	2.755	0.467	0.024
H2	3.004	1.236	-0.716
H3	2.674	0.950	1.001
H4	3.606	-0.222	0.054
C5	1.494	-0.245	-0.341
H6	1.490	-0.750	-1.307
C7	0.403	-0.309	0.414
H8	0.397	0.199	1.378
C9	-0.854	-1.035	0.053
H10	-0.712	-1.583	-0.888
H11	-1.059	-1.808	0.807
C12	-2.076	-0.166	-0.065
H13	-3.018	-0.706	-0.148
C14	-2.088	1.160	-0.083
H15	-3.013	1.717	-0.176
H16	-1.172	1.737	-0.012

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0955	1.0924	1.0956	1.4936	2.2029	2.5077	2.7323	3.9092	4.1295	4.5102	4.8736	5.8937	4.8931	5.9051	4.1271
H2	1.0955		1.7714	1.7552	2.1482	2.5664	3.2301	3.5011	4.5425	4.6672	5.3010	5.3108	6.3533	5.1319	6.0607	4.2645
H3	1.0924	1.7714		1.7710	2.1498	3.1011	2.6624	2.4272	4.1576	4.6309	4.6459	4.9951	6.0385	4.8882	5.8581	4.0544
H4	1.0956	1.7552	1.7710		2.1488	2.5707	3.2246	3.4966	4.5333	4.6241	4.9848	5.6839	6.6449	5.8606	6.9009	5.1642
C5	1.4936	2.1482	2.1498	2.1488		1.0896	1.3290	2.0874	2.5084	2.6369	3.2066	3.5820	4.5399	3.8563	4.9183	3.3383
H6	2.2029	2.5664	3.1011	2.5707	1.0896		2.0832	3.0504	2.7248	2.3910	3.4768	3.8215	4.6553	4.2368	5.2579	3.8665
C7	2.5077	3.2301	2.6624	3.2246	1.3290	2.0832		1.0895	1.4956	2.1355	2.1306	2.5291	3.4895	2.9340	4.0150	2.6170
H8	2.7323	3.5011	2.4272	3.4966	2.0874	3.0504	1.0895		2.2010	3.0887	2.5450	2.8870	3.8486	3.0384	4.0432	2.6001
C9	3.9092	4.5425	4.1576	4.5333	2.5084	2.7248	1.4956	2.2010		1.0979	1.0996	1.5044	2.1985	2.5219	3.5053	2.7912
H10	4.1295	4.6672	4.6309	4.6241	2.6369	2.3910	2.1355	3.0887	1.0979		1.7450	2.1321	2.5764	3.1728	4.0854	3.4643
H11	4.5102	5.3010	4.6459	4.9848	3.2066	3.4768	2.1306	2.5450	1.0996	1.7450		2.1191	2.4423	3.2652	4.1484	3.6407
C12	4.8736	5.3108	4.9951	5.6839	3.5820	3.8215	2.5291	2.8870	1.5044	2.1321	2.1191		1.0883	1.3269	2.1062	2.1084
H13	5.8937	6.3533	6.0385	6.6449	4.5399	4.6553	3.4895	3.8486	2.1985	2.5764	2.4423	1.0883		2.0860	2.4225	3.0652
C14	4.8931	5.1319	4.8882	5.8606	3.8563	4.2368	2.9340	3.0384	2.5219	3.1728	3.2652	1.3269	2.0860		1.0838	1.0848
H15	5.9051	6.0607	5.8581	6.9009	4.9183	5.2579	4.0150	4.0432	3.5053	4.0854	4.1484	2.1062	2.4225	1.0838		1.8486
H16	4.1271	4.2645	4.0544	5.1642	3.3383	3.8665	2.6170	2.6001	2.7912	3.4643	3.6407	2.1084	3.0652	1.0848	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.152	C1	C5	C7	125.251
H2	C1	H3	108.124	H2	C1	H4	106.465
H2	C1	C5	111.204	H3	C1	H4	108.071
H3	C1	C5	111.522	H4	C1	C5	111.245
C5	C7	H8	118.996	C5	C7	C9	125.156
H6	C5	C7	118.597	C7	C9	H10	109.910
C7	C9	H11	109.422	C7	C9	C12	114.930
H8	C7	C9	115.848	C9	C12	H13	115.040
C9	C12	C14	125.821	H10	C9	H11	105.142
H10	C9	C12	109.033	H11	C9	C12	107.933
C12	C14	H15	121.457	C12	C14	H16	121.585
H13	C12	C14	119.138	H15	C14	H16	116.956

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.491
2	H	0.151
3	H	0.146
4	H	0.151
5	C	-0.075
6	H	0.112
7	C	-0.070
8	H	0.118
9	C	-0.330
10	H	0.141
11	H	0.142
12	C	-0.025
13	H	0.119
14	C	-0.363
15	H	0.136
16	H	0.138

	x	y	z	Total
	0.319	-0.297	-0.032	0.437
CHELPG
AIM
ESP

	x	y	z
x	12.390	0.278	-0.746
y	0.278	9.508	0.247
z	-0.746	0.247	7.171

<r²>	232.847
(<r²>)^1/2	15.259

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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