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	hartrees
Energy at 0K	-234.540013
Energy at 298.15K	-234.549468
Nuclear repulsion energy	210.935090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3040	74.24
2	A'	3171	3034	2.85
3	A'	3156	3020	12.19
4	A'	3153	3016	20.96
5	A'	3145	3009	1.23
6	A'	3131	2995	7.30
7	A'	3042	2910	32.79
8	A'	3036	2905	45.80
9	A'	1751	1675	2.74
10	A'	1707	1633	5.37
11	A'	1517	1452	8.96
12	A'	1513	1447	14.55
13	A'	1459	1396	5.87
14	A'	1435	1373	3.14
15	A'	1428	1366	4.36
16	A'	1347	1288	1.26
17	A'	1320	1263	1.98
18	A'	1286	1231	0.98
19	A'	1193	1142	0.47
20	A'	1119	1071	0.18
21	A'	1063	1017	0.37
22	A'	946	905	33.11
23	A'	939	899	3.47
24	A'	601	575	6.08
25	A'	466	445	0.21
26	A'	318	304	1.92
27	A'	150	143	0.56
28	A"	3092	2958	23.03
29	A"	3089	2955	22.07
30	A"	1505	1440	8.05
31	A"	1502	1437	5.63
32	A"	1069	1023	0.02
33	A"	1064	1018	0.92
34	A"	1030	985	16.83
35	A"	981	938	14.04
36	A"	847	811	12.12
37	A"	729	697	14.95
38	A"	443	424	4.59
39	A"	216	206	0.03
40	A"	201	192	0.90
41	A"	133	127	0.03
42	A"	109	105	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	2.969	0.000
H2	1.353	2.771	0.000
H3	0.044	3.585	0.880
H4	0.044	3.585	-0.880
C5	1.050	-2.499	0.000
H6	1.779	-1.685	0.000
H7	1.249	-3.127	-0.880
H8	1.249	-3.127	0.880
C9	-0.368	-2.019	0.000
H10	-1.122	-2.806	0.000
C11	-0.806	-0.746	0.000
H12	-1.885	-0.585	0.000
C13	0.000	0.463	0.000
H14	1.085	0.354	0.000
C15	-0.518	1.703	0.000
H16	-1.604	1.813	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0952	1.0989	1.0989	5.5230	4.8908	6.2353	6.2353	5.0291	5.9417	3.8695	4.1593	2.5216	2.7371	1.4948	2.2073
H2	1.0952		1.7748	1.7748	5.2789	4.4761	5.9636	5.9636	5.0892	6.1012	4.1267	4.6630	2.6756	2.4316	2.1545	3.1086
H3	1.0989	1.7748		1.7598	6.2297	5.6177	7.0425	6.8191	5.6875	6.5560	4.5009	4.6783	3.2446	3.5066	2.1530	2.5757
H4	1.0989	1.7748	1.7598		6.2297	5.6177	6.8191	7.0425	5.6875	6.5560	4.5009	4.6783	3.2446	3.5066	2.1530	2.5757
C5	5.5230	5.2789	6.2297	6.2297		1.0932	1.0986	1.0986	1.4970	2.1935	2.5530	3.5039	3.1426	2.8537	4.4849	5.0636
H6	4.8908	4.4761	5.6177	5.6177	1.0932		1.7702	1.7702	2.1726	3.1101	2.7501	3.8253	2.7888	2.1541	4.0928	4.8664
H7	6.2353	5.9636	7.0425	6.8191	1.0986	1.7702		1.7595	2.1483	2.5491	3.2654	4.1296	3.9008	3.5940	5.2169	5.7718
H8	6.2353	5.9636	6.8191	7.0425	1.0986	1.7702	1.7595		2.1483	2.5491	3.2654	4.1296	3.9008	3.5940	5.2169	5.7718
C9	5.0291	5.0892	5.6875	5.6875	1.4970	2.1726	2.1483	2.1483		1.0903	1.3458	2.0872	2.5083	2.7819	3.7241	4.0260
H10	5.9417	6.1012	6.5560	6.5560	2.1935	3.1101	2.5491	2.5491	1.0903		2.0839	2.3482	3.4556	3.8541	4.5486	4.6438
C11	3.8695	4.1267	4.5009	4.5009	2.5530	2.7501	3.2654	3.2654	1.3458	2.0839		1.0908	1.4527	2.1872	2.4655	2.6806
H12	4.1593	4.6630	4.6783	4.6783	3.5039	3.8253	4.1296	4.1296	2.0872	2.3482	1.0908		2.1562	3.1142	2.6647	2.4141
C13	2.5216	2.6756	3.2446	3.2446	3.1426	2.7888	3.9008	3.9008	2.5083	3.4556	1.4527	2.1562		1.0900	1.3437	2.0969
H14	2.7371	2.4316	3.5066	3.5066	2.8537	2.1541	3.5940	3.5940	2.7819	3.8541	2.1872	3.1142	1.0900		2.0943	3.0590
C15	1.4948	2.1545	2.1530	2.1530	4.4849	4.0928	5.2169	5.2169	3.7241	4.5486	2.4655	2.6647	1.3437	2.0943		1.0920
H16	2.2073	3.1086	2.5757	2.5757	5.0636	4.8664	5.7718	5.7718	4.0260	4.6438	2.6806	2.4141	2.0969	3.0590	1.0920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.252	C1	C15	H16	116.279
H2	C1	H3	107.983	H2	C1	H4	107.983
H2	C1	C15	111.647	H3	C1	H4	106.402
H3	C1	C15	111.299	H4	C1	C15	111.299
C5	C9	H10	115.041	C5	C9	C11	127.732
H6	C5	H7	107.731	H6	C5	H8	107.731
H6	C5	C9	113.103	H7	C5	H8	106.411
H7	C5	C9	110.786	H8	C5	C9	110.786
C9	C11	H12	117.493	C9	C11	C13	127.313
H10	C9	C11	117.226	C11	C13	H14	117.978
C11	C13	C15	123.641	H12	C11	C13	115.194
C13	C15	H16	118.468	H14	C13	C15	118.381

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.559	-0.328
2	H	0.176	0.094
3	H	0.180	0.110
4	H	0.180	0.110
5	C	-0.555	-0.201
6	H	0.178	0.066
7	H	0.181	0.076
8	H	0.181	0.076
9	C	-0.150	-0.035
10	H	0.153	0.087
11	C	-0.145	-0.270
12	H	0.147	0.135
13	C	-0.130	-0.145
14	H	0.145	0.174
15	C	-0.136	-0.069
16	H	0.152	0.121

	x	y	z	Total
	0.222	0.132	0.000	0.258
CHELPG
AIM
ESP	0.237	0.159	0.000	0.285

<r²>	260.264
(<r²>)^1/2	16.133

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

using model chemistry: B3PW91/6-31G*

States and conformations

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