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	hartrees
Energy at 0K	-234.560349
Energy at 298.15K	-234.569828
Nuclear repulsion energy	211.303847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3044	59.74
2	A'	3159	3037	5.18
3	A'	3145	3023	8.76
4	A'	3142	3021	18.96
5	A'	3133	3012	1.39
6	A'	3120	3000	5.82
7	A'	3029	2912	29.61
8	A'	3024	2907	40.99
9	A'	1737	1670	2.92
10	A'	1696	1631	6.65
11	A'	1486	1428	8.76
12	A'	1480	1423	14.36
13	A'	1436	1380	4.98
14	A'	1402	1348	3.37
15	A'	1397	1343	4.21
16	A'	1331	1279	1.33
17	A'	1303	1253	1.79
18	A'	1270	1221	1.00
19	A'	1179	1134	0.22
20	A'	1108	1065	0.08
21	A'	1050	1010	0.32
22	A'	935	899	37.10
23	A'	929	893	0.76
24	A'	597	574	5.66
25	A'	464	446	0.25
26	A'	315	302	1.96
27	A'	148	142	0.56
28	A"	3081	2962	18.23
29	A"	3078	2960	17.85
30	A"	1472	1415	6.93
31	A"	1471	1414	3.79
32	A"	1057	1016	0.14
33	A"	1050	1010	1.30
34	A"	1033	993	13.48
35	A"	985	947	10.45
36	A"	852	819	9.48
37	A"	731	703	12.19
38	A"	446	429	3.65
39	A"	218	210	0.03
40	A"	203	195	0.71
41	A"	134	129	0.04
42	A"	111	107	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	2.963	0.000
H2	1.358	2.763	0.000
H3	0.052	3.580	0.878
H4	0.052	3.580	-0.878
C5	1.042	-2.498	0.000
H6	1.774	-1.686	0.000
H7	1.239	-3.126	-0.878
H8	1.239	-3.126	0.878
C9	-0.372	-2.013	0.000
H10	-1.127	-2.799	0.000
C11	-0.805	-0.743	0.000
H12	-1.883	-0.579	0.000
C13	0.000	0.462	0.000
H14	1.083	0.351	0.000
C15	-0.513	1.700	0.000
H16	-1.597	1.813	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0939	1.0977	1.0977	5.5135	4.8829	6.2260	6.2260	5.0197	5.9319	3.8633	4.1518	2.5171	2.7320	1.4928	2.2043
H2	1.0939		1.7738	1.7738	5.2703	4.4690	5.9554	5.9554	5.0804	6.0918	4.1205	4.6555	2.6720	2.4275	2.1518	3.1048
H3	1.0977	1.7738		1.7566	6.2200	5.6099	7.0329	6.8100	5.6776	6.5456	4.4941	4.6698	3.2394	3.5014	2.1501	2.5714
H4	1.0977	1.7738	1.7566		6.2200	5.6099	6.8100	7.0329	5.6776	6.5456	4.4941	4.6698	3.2394	3.5014	2.1501	2.5714
C5	5.5135	5.2703	6.2200	6.2200		1.0920	1.0975	1.0975	1.4952	2.1902	2.5477	3.4981	3.1380	2.8492	4.4765	5.0549
H6	4.8829	4.4690	5.6099	5.6099	1.0920		1.7690	1.7690	2.1705	3.1064	2.7458	3.8202	2.7861	2.1515	4.0860	4.8591
H7	6.2260	5.9554	7.0329	6.8100	1.0975	1.7690		1.7564	2.1456	2.5445	3.2595	4.1232	3.8961	3.5897	5.2085	5.7627
H8	6.2260	5.9554	6.8100	7.0329	1.0975	1.7690	1.7564		2.1456	2.5445	3.2595	4.1232	3.8961	3.5897	5.2085	5.7627
C9	5.0197	5.0804	5.6776	5.6776	1.4952	2.1705	2.1456	2.1456		1.0891	1.3417	2.0830	2.5034	2.7767	3.7162	4.0179
H10	5.9319	6.0918	6.5456	6.5456	2.1902	3.1064	2.5445	2.5445	1.0891		2.0801	2.3448	3.4501	3.8480	4.5405	4.6357
C11	3.8633	4.1205	4.4941	4.4941	2.5477	2.7458	3.2595	3.2595	1.3417	2.0801		1.0898	1.4499	2.1830	2.4612	2.6766
H12	4.1518	4.6555	4.6698	4.6698	3.4981	3.8202	4.1232	4.1232	2.0830	2.3448	1.0898		2.1513	3.1084	2.6592	2.4090
C13	2.5171	2.6720	3.2394	3.2394	3.1380	2.7861	3.8961	3.8961	2.5034	3.4501	1.4499	2.1513		1.0890	1.3398	2.0921
H14	2.7320	2.4275	3.5014	3.5014	2.8492	2.1515	3.5897	3.5897	2.7767	3.8480	2.1830	3.1084	1.0890		2.0895	3.0535
C15	1.4928	2.1518	2.1501	2.1501	4.4765	4.0860	5.2085	5.2085	3.7162	4.5405	2.4612	2.6592	1.3398	2.0895		1.0908
H16	2.2043	3.1048	2.5714	2.5714	5.0549	4.8591	5.7627	5.7627	4.0179	4.6357	2.6766	2.4090	2.0921	3.0535	1.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.312	C1	C15	H16	116.252
H2	C1	H3	108.058	H2	C1	H4	108.058
H2	C1	C15	111.654	H3	C1	H4	106.283
H3	C1	C15	111.279	H4	C1	C15	111.279
C5	C9	H10	114.973	C5	C9	C11	127.727
H6	C5	H7	107.789	H6	C5	H8	107.789
H6	C5	C9	113.136	H7	C5	H8	106.296
H7	C5	C9	110.766	H8	C5	C9	110.766
C9	C11	H12	117.520	C9	C11	C13	127.429
H10	C9	C11	117.299	C11	C13	H14	117.892
C11	C13	C15	123.771	H12	C11	C13	115.051
C13	C15	H16	118.435	H14	C13	C15	118.337

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.491
2	H	0.143
3	H	0.150
4	H	0.150
5	C	-0.497
6	H	0.147
7	H	0.151
8	H	0.151
9	C	-0.092
10	H	0.114
11	C	-0.085
12	H	0.107
13	C	-0.084
14	H	0.104
15	C	-0.079
16	H	0.110

	x	y	z	Total
	0.230	0.136	0.000	0.267
CHELPG
AIM
ESP

	x	y	z
x	9.112	-1.202	0.000
y	-1.202	17.771	0.000
z	0.000	0.000	5.954

<r²>	259.429
(<r²>)^1/2	16.107

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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