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	hartrees
Energy at 0K	-234.623555
Energy at 298.15K	-234.633058
Nuclear repulsion energy	211.809978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3034	55.69
2	A'	3147	3026	6.10
3	A'	3133	3013	6.51
4	A'	3129	3009	19.45
5	A'	3121	3001	2.06
6	A'	3105	2986	6.65
7	A'	3023	2907	30.14
8	A'	3017	2902	39.51
9	A'	1728	1662	3.96
10	A'	1687	1622	5.51
11	A'	1485	1428	9.96
12	A'	1479	1422	19.88
13	A'	1439	1384	4.76
14	A'	1405	1351	3.26
15	A'	1400	1347	3.60
16	A'	1333	1282	1.27
17	A'	1306	1256	1.60
18	A'	1271	1222	0.68
19	A'	1182	1137	0.07
20	A'	1107	1065	0.06
21	A'	1052	1011	0.43
22	A'	934	898	36.92
23	A'	930	894	3.96
24	A'	600	577	5.40
25	A'	465	447	0.27
26	A'	316	303	2.22
27	A'	148	143	0.54
28	A"	3067	2949	17.66
29	A"	3064	2947	17.12
30	A"	1472	1416	7.11
31	A"	1469	1413	5.91
32	A"	1060	1019	0.15
33	A"	1053	1013	1.53
34	A"	1027	987	20.27
35	A"	981	943	16.76
36	A"	853	821	11.26
37	A"	728	700	17.62
38	A"	448	431	3.92
39	A"	216	207	0.01
40	A"	203	195	1.05
41	A"	132	127	0.00
42	A"	109	105	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	2.954	0.000
H2	1.361	2.751	0.000
H3	0.060	3.569	0.876
H4	0.060	3.569	-0.876
C5	1.038	-2.489	0.000
H6	1.764	-1.678	0.000
H7	1.234	-3.115	-0.876
H8	1.234	-3.115	0.876
C9	-0.375	-2.009	0.000
H10	-1.130	-2.790	0.000
C11	-0.808	-0.742	0.000
H12	-1.883	-0.579	0.000
C13	0.000	0.460	0.000
H14	1.081	0.348	0.000
C15	-0.509	1.696	0.000
H16	-1.591	1.809	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0909	1.0946	1.0946	5.4944	4.8614	6.2043	6.2043	5.0076	5.9175	3.8554	4.1479	2.5111	2.7238	1.4897	2.2017
H2	1.0909		1.7693	1.7693	5.2496	4.4471	5.9319	5.9319	5.0666	6.0755	4.1112	4.6490	2.6647	2.4191	2.1465	3.0987
H3	1.0946	1.7693		1.7525	6.1985	5.5859	7.0086	6.7861	5.6631	6.5289	4.4836	4.6637	3.2308	3.4907	2.1442	2.5671
H4	1.0946	1.7693	1.7525		6.1985	5.5859	6.7861	7.0086	5.6631	6.5289	4.4836	4.6637	3.2308	3.4907	2.1442	2.5671
C5	5.4944	5.2496	6.1985	6.1985		1.0889	1.0945	1.0945	1.4920	2.1884	2.5413	3.4893	3.1259	2.8372	4.4617	5.0383
H6	4.8614	4.4471	5.5859	5.5859	1.0889		1.7643	1.7643	2.1648	3.1007	2.7372	3.8089	2.7717	2.1381	4.0684	4.8393
H7	6.2043	5.9319	7.0086	6.7861	1.0945	1.7643		1.7522	2.1400	2.5419	3.2509	4.1123	3.8818	3.5751	5.1914	5.7441
H8	6.2043	5.9319	6.7861	7.0086	1.0945	1.7643	1.7522		2.1400	2.5419	3.2509	4.1123	3.8818	3.5751	5.1914	5.7441
C9	5.0076	5.0666	5.6631	5.6631	1.4920	2.1648	2.1400	2.1400		1.0865	1.3392	2.0778	2.4973	2.7705	3.7078	4.0073
H10	5.9175	6.0755	6.5289	6.5289	2.1884	3.1007	2.5419	2.5419	1.0865		2.0739	2.3358	3.4412	3.8390	4.5297	4.6228
C11	3.8554	4.1112	4.4836	4.4836	2.5413	2.7372	3.2509	3.2509	1.3392	2.0739		1.0872	1.4480	2.1805	2.4564	2.6685
H12	4.1479	4.6490	4.6637	4.6637	3.4893	3.8089	4.1123	4.1123	2.0778	2.3358	1.0872		2.1507	3.1054	2.6585	2.4064
C13	2.5111	2.6647	3.2308	3.2308	3.1259	2.7717	3.8818	3.8818	2.4973	3.4412	1.4480	2.1507		1.0866	1.3370	2.0863
H14	2.7238	2.4191	3.4907	3.4907	2.8372	2.1381	3.5751	3.5751	2.7705	3.8390	2.1805	3.1054	1.0866		2.0843	3.0455
C15	1.4897	2.1465	2.1442	2.1442	4.4617	4.0684	5.1914	5.1914	3.7078	4.5297	2.4564	2.6585	1.3370	2.0843		1.0884
H16	2.2017	3.0987	2.5671	2.5671	5.0383	4.8393	5.7441	5.7441	4.0073	4.6228	2.6685	2.4064	2.0863	3.0455	1.0884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.252	C1	C15	H16	116.433
H2	C1	H3	108.103	H2	C1	H4	108.103
H2	C1	C15	111.637	H3	C1	H4	106.348
H3	C1	C15	111.215	H4	C1	C15	111.215
C5	C9	H10	115.246	C5	C9	C11	127.613
H6	C5	H7	107.821	H6	C5	H8	107.821
H6	C5	C9	113.102	H7	C5	H8	106.351
H7	C5	C9	110.728	H8	C5	C9	110.728
C9	C11	H12	117.443	C9	C11	C13	127.231
H10	C9	C11	117.140	C11	C13	H14	118.007
C11	C13	C15	123.723	H12	C11	C13	115.326
C13	C15	H16	118.315	H14	C13	C15	118.270

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

using model chemistry: B3PW91/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	C	-0.245
2	H	0.087
3	H	0.093
4	H	0.093
5	C	-0.251
6	H	0.086
7	H	0.096
8	H	0.096
9	C	-0.141
10	H	0.105
11	C	-0.101
12	H	0.100
13	C	-0.095
14	H	0.102
15	C	-0.125
16	H	0.100

	x	y	z	Total
	0.275	0.176	0.000	0.326
CHELPG
AIM
ESP

<r²>	258.503
(<r²>)^1/2	16.078

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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