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	hartrees
Energy at 0K	-234.496112
Energy at 298.15K	-234.505746
Nuclear repulsion energy	211.000147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3138	20.12
2	A'	3079	3055	28.48
3	A'	3076	3053	6.25
4	A'	3058	3034	18.04
5	A'	3047	3023	17.65
6	A'	3041	3018	36.83
7	A'	2973	2950	22.03
8	A'	2922	2899	39.51
9	A'	1661	1648	20.72
10	A'	1623	1611	2.57
11	A'	1487	1475	3.72
12	A'	1447	1436	3.58
13	A'	1428	1417	1.32
14	A'	1387	1377	2.71
15	A'	1345	1334	23.77
16	A'	1311	1300	3.82
17	A'	1292	1282	0.68
18	A'	1265	1255	0.18
19	A'	1174	1165	4.04
20	A'	1060	1052	3.58
21	A'	1019	1011	3.36
22	A'	935	928	0.87
23	A'	862	855	2.57
24	A'	555	551	3.01
25	A'	458	455	0.36
26	A'	300	297	0.51
27	A'	147	146	0.64
28	A"	3038	3014	35.33
29	A"	2935	2913	24.41
30	A"	1477	1465	4.32
31	A"	1258	1248	0.09
32	A"	1072	1064	0.85
33	A"	1024	1016	26.77
34	A"	957	950	2.85
35	A"	874	867	30.60
36	A"	843	836	1.32
37	A"	748	742	6.13
38	A"	621	616	0.31
39	A"	298	296	1.43
40	A"	231	230	0.22
41	A"	158	157	0.67
42	A"	113	112	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	-0.064	4.004	0.000
H2	1.429	2.895	0.000
C3	0.339	2.990	0.000
H4	-1.554	2.047	0.000
C5	-0.466	1.903	0.000
H6	1.086	0.375	0.000
C7	0.000	0.520	0.000
H8	-1.907	-0.375	0.000
C9	-0.824	-0.557	0.000
H10	-0.889	-2.507	0.875
H11	-0.889	-2.507	-0.875
C12	-0.420	-2.015	0.000
H13	1.280	-3.390	0.000
H14	1.585	-1.880	-0.890
H15	1.585	-1.880	0.890
C16	1.094	-2.305	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8604	1.0918	2.4599	2.1391	3.8077	3.4853	4.7514	4.6238	6.6213	6.6213	6.0297	7.5159	6.1760	6.1760	6.4150
H2	1.8604		1.0940	3.1015	2.1389	2.5433	2.7719	4.6715	4.1216	5.9428	5.9428	5.2462	6.2870	4.8600	4.8600	5.2108
C3	1.0918	1.0940		2.1152	1.3524	2.7198	2.4934	4.0459	3.7323	5.6999	5.6999	5.0620	6.4493	5.1053	5.1053	5.3486
H4	2.4599	3.1015	2.1152		1.0976	3.1259	2.1793	2.4477	2.7043	4.6849	4.6849	4.2175	6.1318	5.1063	5.1063	5.0947
C5	2.1391	2.1389	1.3524	1.0976		2.1789	1.4601	2.6959	2.4858	4.5161	4.5161	3.9186	5.5743	4.3951	4.3951	4.4884
H6	3.8077	2.5433	2.7198	3.1259	2.1789		1.0961	3.0863	2.1253	3.6016	3.6016	2.8247	3.7701	2.4752	2.4752	2.6799
C7	3.4853	2.7719	2.4934	2.1793	1.4601	1.0961		2.1067	1.3554	3.2735	3.2735	2.5691	4.1142	3.0108	3.0108	3.0292
H8	4.7514	4.6715	4.0459	2.4477	2.6959	3.0863	2.1067		1.0986	2.5196	2.5196	2.2142	4.3875	3.9058	3.9058	3.5683
C9	4.6238	4.1216	3.7323	2.7043	2.4858	2.1253	1.3554	1.0986		2.1387	2.1387	1.5133	3.5293	2.8892	2.8892	2.5952
H10	6.6213	5.9428	5.6999	4.6849	4.5161	3.6016	3.2735	2.5196	2.1387		1.7508	1.1084	2.5000	3.1031	2.5520	2.1767
H11	6.6213	5.9428	5.6999	4.6849	4.5161	3.6016	3.2735	2.5196	2.1387	1.7508		1.1084	2.5000	2.5520	3.1031	2.1767
C12	6.0297	5.2462	5.0620	4.2175	3.9186	2.8247	2.5691	2.2142	1.5133	1.1084	1.1084		2.1863	2.1975	2.1975	1.5411
H13	7.5159	6.2870	6.4493	6.1318	5.5743	3.7701	4.1142	4.3875	3.5293	2.5000	2.5000	2.1863		1.7792	1.7792	1.1010
H14	6.1760	4.8600	5.1053	5.1063	4.3951	2.4752	3.0108	3.9058	2.8892	3.1031	2.5520	2.1975	1.7792		1.7802	1.1018
H15	6.1760	4.8600	5.1053	5.1063	4.3951	2.4752	3.0108	3.9058	2.8892	2.5520	3.1031	2.1975	1.7792	1.7802		1.1018
C16	6.4150	5.2108	5.3486	5.0947	4.4884	2.6799	3.0292	3.5683	2.5952	2.1767	2.1767	1.5411	1.1010	1.1018	1.1018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.675	H1	C3	C5	121.764
H2	C3	C5	121.561	C3	C5	H4	119.022
C3	C5	C7	124.834	H4	C5	C7	116.144
C5	C7	H6	116.217	C5	C7	C9	123.949
H6	C7	C9	119.834	C7	C9	H8	117.917
C7	C9	C12	127.077	H8	C9	C12	115.006
C9	C12	H10	108.340	C9	C12	H11	108.340
C9	C12	C16	116.348	H10	C12	H11	104.340
H10	C12	C16	109.397	H11	C12	C16	109.397
C12	C16	H13	110.580	C12	C16	H14	111.421
C12	C16	H15	111.421	H13	C16	H14	107.739
H13	C16	H15	107.739	H14	C16	H15	107.773

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

using model chemistry: BLYP/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	0.080
2	H	0.076
3	C	-0.230
4	H	0.053
5	C	-0.005
6	H	0.051
7	C	-0.028
8	H	0.055
9	C	-0.061
10	H	0.095
11	H	0.095
12	C	-0.179
13	H	0.088
14	H	0.100
15	H	0.100
16	C	-0.288

	x	y	z	Total
	-0.125	-0.735	0.000	0.745
CHELPG
AIM
ESP

<r²>	253.651
(<r²>)^1/2	15.926

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

using model chemistry: BLYP/6-31G**

States and conformations

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