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	hartrees
Energy at 0K	-234.427387
Energy at 298.15K	-234.437250
HF Energy	-234.427387
Nuclear repulsion energy	213.906417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3119	11.43
2	A'	3163	3039	19.94
3	A'	3155	3032	2.97
4	A'	3145	3023	9.14
5	A'	3136	3014	15.52
6	A'	3125	3003	29.51
7	A'	3049	2931	19.86
8	A'	3015	2898	28.44
9	A'	1735	1668	26.18
10	A'	1683	1617	6.78
11	A'	1502	1443	5.55
12	A'	1464	1407	7.72
13	A'	1451	1395	4.87
14	A'	1410	1355	7.55
15	A'	1379	1326	10.39
16	A'	1338	1286	4.79
17	A'	1320	1268	0.35
18	A'	1289	1239	0.26
19	A'	1207	1160	4.74
20	A'	1110	1067	4.84
21	A'	1040	999	4.11
22	A'	957	920	1.61
23	A'	904	869	3.39
24	A'	571	549	3.57
25	A'	471	453	0.44
26	A'	308	296	0.67
27	A'	150	144	0.78
28	A"	3119	2997	26.38
29	A"	3034	2916	13.03
30	A"	1493	1435	8.29
31	A"	1287	1237	0.18
32	A"	1101	1058	1.40
33	A"	1053	1012	41.55
34	A"	991	953	10.71
35	A"	934	897	36.67
36	A"	885	851	2.24
37	A"	765	736	8.03
38	A"	642	617	1.23
39	A"	306	294	1.78
40	A"	238	229	0.20
41	A"	165	159	1.18
42	A"	119	115	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	-0.053	3.834	0.000
H2	1.359	2.745	0.000
C3	0.333	2.873	0.000
H4	-1.507	1.967	0.000
C5	-0.482	1.809	0.000
H6	1.023	0.364	0.000
C7	0.000	0.513	0.000
H8	-1.846	-0.352	0.000
C9	-0.826	-0.542	0.000
H10	-0.837	-2.445	0.875
H11	-0.837	-2.445	-0.875
C12	-0.411	-1.953	0.000
H13	1.307	-3.261	0.000
H14	1.552	-1.738	-0.874
H15	1.552	-1.738	0.874
C16	1.099	-2.189	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.7835	1.0356	2.3666	2.0695	3.6331	3.3216	4.5540	4.4438	6.3880	6.3880	5.7981	7.2242	5.8647	5.8647	6.1327
H2	1.7835		1.0333	2.9692	2.0642	2.4041	2.6126	4.4563	3.9462	5.7024	5.7024	5.0196	6.0056	4.5714	4.5714	4.9406
C3	1.0356	1.0333		2.0516	1.3403	2.6023	2.3839	3.8928	3.6068	5.5155	5.5155	4.8834	6.2110	4.8496	4.8496	5.1203
H4	2.3666	2.9692	2.0516		1.0372	2.9944	2.0936	2.3434	2.5993	4.5470	4.5470	4.0699	5.9364	4.8834	4.8834	4.9053
C5	2.0695	2.0642	1.3403	1.0372		2.0862	1.3830	2.5562	2.3765	4.3580	4.3580	3.7631	5.3764	4.1817	4.1817	4.2998
H6	3.6331	2.4041	2.6023	2.9944	2.0862		1.0335	2.9566	2.0586	3.4807	3.4807	2.7245	3.6360	2.3377	2.3377	2.5545
C7	3.3216	2.6126	2.3839	2.0936	1.3830	1.0335		2.0385	1.3397	3.1962	3.1962	2.4999	3.9936	2.8708	2.8708	2.9173
H8	4.5540	4.4563	3.8928	2.3434	2.5562	2.9566	2.0385		1.0375	2.4825	2.4825	2.1499	4.2893	3.7724	3.7724	3.4710
C9	4.4438	3.9462	3.6068	2.5993	2.3765	2.0586	1.3397	1.0375		2.0946	2.0946	1.4708	3.4553	2.8017	2.8017	2.5336
H10	6.3880	5.7024	5.5155	4.5470	4.3580	3.4807	3.1962	2.4825	2.0946		1.7504	1.0908	2.4550	3.0443	2.4914	2.1402
H11	6.3880	5.7024	5.5155	4.5470	4.3580	3.4807	3.1962	2.4825	2.0946	1.7504		1.0908	2.4550	2.4914	3.0443	2.1402
C12	5.7981	5.0196	4.8834	4.0699	3.7631	2.7245	2.4999	2.1499	1.4708	1.0908	1.0908		2.1585	2.1592	2.1592	1.5281
H13	7.2242	6.0056	6.2110	5.9364	5.3764	3.6360	3.9936	4.2893	3.4553	2.4550	2.4550	2.1585		1.7728	1.7728	1.0915
H14	5.8647	4.5714	4.8496	4.8834	4.1817	2.3377	2.8708	3.7724	2.8017	3.0443	2.4914	2.1592	1.7728		1.7487	1.0830
H15	5.8647	4.5714	4.8496	4.8834	4.1817	2.3377	2.8708	3.7724	2.8017	2.4914	3.0443	2.1592	1.7728	1.7487		1.0830
C16	6.1327	4.9406	5.1203	4.9053	4.2998	2.5545	2.9173	3.4710	2.5336	2.1402	2.1402	1.5281	1.0915	1.0830	1.0830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.092	H1	C3	C5	120.623
H2	C3	C5	120.285	C3	C5	H4	118.740
C3	C5	C7	122.170	H4	C5	C7	119.090
C5	C7	H6	118.663	C5	C7	C9	121.569
H6	C7	C9	119.768	C7	C9	H8	117.516
C7	C9	C12	125.551	H8	C9	C12	116.933
C9	C12	H10	108.799	C9	C12	H11	108.799
C9	C12	C16	115.293	H10	C12	H11	106.705
H10	C12	C16	108.456	H11	C12	C16	108.456
C12	C16	H13	109.850	C12	C16	H14	110.408
C12	C16	H15	110.408	H13	C16	H14	109.229
H13	C16	H15	109.229	H14	C16	H15	107.675

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.115
2	H	0.106
3	C	-0.292
4	H	0.107
5	C	-0.063
6	H	0.103
7	C	-0.096
8	H	0.105
9	C	-0.140
10	H	0.093
11	H	0.093
12	C	-0.119
13	H	0.101
14	H	0.101
15	H	0.101
16	C	-0.316

	x	y	z	Total
	-0.158	-0.795	0.000	0.811
CHELPG
AIM
ESP

	x	y	z
x	10.391	1.674	0.000
y	1.674	17.204	0.000
z	0.000	0.000	6.997

<r²>	246.905
(<r²>)^1/2	15.713

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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