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	hartrees
Energy at 0K	-234.629739
Energy at 298.15K	-234.639205
Nuclear repulsion energy	210.646477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3033	79.56
2	A'	3159	3027	2.26
3	A'	3142	3010	16.98
4	A'	3139	3007	14.98
5	A'	3129	2998	3.71
6	A'	3113	2982	10.40
7	A'	3031	2904	34.87
8	A'	3026	2899	49.20
9	A'	1741	1668	2.53
10	A'	1699	1628	5.02
11	A'	1523	1459	7.19
12	A'	1519	1455	12.19
13	A'	1463	1401	5.41
14	A'	1441	1380	4.32
15	A'	1436	1375	4.48
16	A'	1350	1293	1.26
17	A'	1325	1269	2.60
18	A'	1290	1236	0.88
19	A'	1191	1141	0.56
20	A'	1113	1066	0.28
21	A'	1062	1018	0.50
22	A'	945	905	24.70
23	A'	932	893	7.65
24	A'	602	577	5.56
25	A'	466	446	0.21
26	A'	321	308	1.79
27	A'	151	145	0.54
28	A"	3072	2943	27.11
29	A"	3069	2940	26.04
30	A"	1511	1448	6.07
31	A"	1508	1444	4.98
32	A"	1074	1029	0.01
33	A"	1070	1025	1.02
34	A"	1032	989	13.96
35	A"	984	942	11.36
36	A"	849	813	10.36
37	A"	731	700	12.58
38	A"	443	425	3.90
39	A"	216	207	0.03
40	A"	200	192	0.74
41	A"	134	129	0.06
42	A"	109	105	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	2.973	0.000
H2	1.365	2.770	0.000
H3	0.061	3.591	0.880
H4	0.061	3.591	-0.880
C5	1.044	-2.507	0.000
H6	1.775	-1.694	0.000
H7	1.241	-3.135	-0.880
H8	1.241	-3.135	0.880
C9	-0.377	-2.020	0.000
H10	-1.133	-2.805	0.000
C11	-0.811	-0.745	0.000
H12	-1.889	-0.580	0.000
C13	0.000	0.464	0.000
H14	1.084	0.350	0.000
C15	-0.513	1.706	0.000
H16	-1.598	1.822	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0954	1.0991	1.0991	5.5316	4.8976	6.2438	6.2438	5.0373	5.9507	3.8779	4.1675	2.5261	2.7406	1.4993	2.2103
H2	1.0954		1.7750	1.7750	5.2861	4.4821	5.9706	5.9706	5.0966	6.1089	4.1342	4.6700	2.6798	2.4357	2.1582	3.1111
H3	1.0991	1.7750		1.7599	6.2386	5.6247	7.0513	6.8282	5.6962	6.5656	4.5097	4.6872	3.2491	3.5102	2.1575	2.5794
H4	1.0991	1.7750	1.7599		6.2386	5.6247	6.8282	7.0513	5.6962	6.5656	4.5097	4.6872	3.2491	3.5102	2.1575	2.5794
C5	5.5316	5.2861	6.2386	6.2386		1.0932	1.0988	1.0988	1.5017	2.1969	2.5577	3.5088	3.1484	2.8573	4.4912	5.0716
H6	4.8976	4.4821	5.6247	5.6247	1.0932		1.7704	1.7704	2.1761	3.1126	2.7539	3.8290	2.7934	2.1576	4.0977	4.8722
H7	6.2438	5.9706	7.0513	6.8282	1.0988	1.7704		1.7598	2.1529	2.5533	3.2701	4.1349	3.9067	3.5976	5.2233	5.7800
H8	6.2438	5.9706	6.8282	7.0513	1.0988	1.7704	1.7598		2.1529	2.5533	3.2701	4.1349	3.9067	3.5976	5.2233	5.7800
C9	5.0373	5.0966	5.6962	5.6962	1.5017	2.1761	2.1529	2.1529		1.0899	1.3463	2.0879	2.5121	2.7841	3.7286	4.0318
H10	5.9507	6.1089	6.5656	6.5656	2.1969	3.1126	2.5533	2.5533	1.0899		2.0847	2.3501	3.4596	3.8561	4.5538	4.6510
C11	3.8779	4.1342	4.5097	4.5097	2.5577	2.7539	3.2701	3.2701	1.3463	2.0847		1.0905	1.4559	2.1887	2.4697	2.6859
H12	4.1675	4.6700	4.6872	4.6872	3.5088	3.8290	4.1349	4.1349	2.0879	2.3501	1.0905		2.1580	3.1147	2.6684	2.4200
C13	2.5261	2.6798	3.2491	3.2491	3.1484	2.7934	3.9067	3.9067	2.5121	3.4596	1.4559	2.1580		1.0896	1.3442	2.0977
H14	2.7406	2.4357	3.5102	3.5102	2.8573	2.1576	3.5976	3.5976	2.7841	3.8561	2.1887	3.1147	1.0896		2.0945	3.0593
C15	1.4993	2.1582	2.1575	2.1575	4.4912	4.0977	5.2233	5.2233	3.7286	4.5538	2.4697	2.6684	1.3442	2.0945		1.0917
H16	2.2103	3.1111	2.5794	2.5794	5.0716	4.8722	5.7800	5.7800	4.0318	4.6510	2.6859	2.4200	2.0977	3.0593	1.0917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.252	C1	C15	H16	116.211
H2	C1	H3	107.972	H2	C1	H4	107.972
H2	C1	C15	111.615	H3	C1	H4	106.385
H3	C1	C15	111.334	H4	C1	C15	111.334
C5	C9	H10	114.995	C5	C9	C11	127.720
H6	C5	H7	107.737	H6	C5	H8	107.737
H6	C5	C9	113.040	H7	C5	H8	106.406
H7	C5	C9	110.815	H8	C5	C9	110.815
C9	C11	H12	117.534	C9	C11	C13	127.345
H10	C9	C11	117.284	C11	C13	H14	117.875
C11	C13	C15	123.728	H12	C11	C13	115.120
C13	C15	H16	118.537	H14	C13	C15	118.397

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3LYPultrafine/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	-0.490
2	H	0.152
3	H	0.156
4	H	0.156
5	C	-0.486
6	H	0.155
7	H	0.157
8	H	0.157
9	C	-0.118
10	H	0.123
11	C	-0.114
12	H	0.116
13	C	-0.099
14	H	0.115
15	C	-0.104
16	H	0.122

	x	y	z
x	8.757	-1.258	0.000
y	-1.258	17.444	0.000
z	0.000	0.000	5.316

<r²>	261.223
(<r²>)^1/2	16.162

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)