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	hartrees
Energy at 0K	-234.437594
Energy at 298.15K	-234.429018
HF Energy	-234.649475
Nuclear repulsion energy	211.038524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3044	67.16
2	A'	3148	3038	1.75
3	A'	3131	3022	16.00
4	A'	3128	3019	10.47
5	A'	3118	3009	3.18
6	A'	3102	2993	9.29
7	A'	3019	2913	31.62
8	A'	3013	2908	43.94
9	A'	1728	1667	2.74
10	A'	1688	1629	6.23
11	A'	1493	1441	7.16
12	A'	1488	1436	12.22
13	A'	1441	1390	5.15
14	A'	1412	1362	3.83
15	A'	1408	1359	4.54
16	A'	1337	1290	1.33
17	A'	1312	1266	2.32
18	A'	1278	1233	0.91
19	A'	1179	1137	0.31
20	A'	1102	1063	0.22
21	A'	1051	1014	0.34
22	A'	934	902	28.30
23	A'	923	891	5.34
24	A'	600	579	5.16
25	A'	465	449	0.25
26	A'	317	306	1.81
27	A'	150	145	0.55
28	A"	3060	2953	21.86
29	A"	3057	2950	21.24
30	A"	1480	1428	5.37
31	A"	1478	1426	3.49
32	A"	1064	1027	0.18
33	A"	1058	1021	1.52
34	A"	1037	1000	11.75
35	A"	990	955	8.85
36	A"	856	826	8.32
37	A"	735	710	10.79
38	A"	447	432	3.16
39	A"	220	212	0.03
40	A"	204	197	0.61
41	A"	135	130	0.03
42	A"	112	108	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	2.968	0.000
H2	1.369	2.764	0.000
H3	0.065	3.585	0.878
H4	0.065	3.585	-0.878
C5	1.036	-2.506	0.000
H6	1.770	-1.698	0.000
H7	1.230	-3.135	-0.878
H8	1.230	-3.135	0.878
C9	-0.380	-2.014	0.000
H10	-1.137	-2.797	0.000
C11	-0.809	-0.743	0.000
H12	-1.885	-0.574	0.000
C13	0.000	0.464	0.000
H14	1.082	0.349	0.000
C15	-0.508	1.704	0.000
H16	-1.591	1.822	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0940	1.0978	1.0978	5.5243	4.8940	6.2368	6.2368	5.0278	5.9402	3.8712	4.1584	2.5215	2.7354	1.4970	2.2062
H2	1.0940		1.7737	1.7737	5.2804	4.4797	5.9656	5.9656	5.0882	6.0994	4.1277	4.6611	2.6765	2.4321	2.1551	3.1063
H3	1.0978	1.7737		1.7568	6.2308	5.6208	7.0435	6.8209	5.6858	6.5541	4.5021	4.6770	3.2436	3.5047	2.1542	2.5739
H4	1.0978	1.7737	1.7568		6.2308	5.6208	6.8209	7.0435	5.6858	6.5541	4.5021	4.6770	3.2436	3.5047	2.1542	2.5739
C5	5.5243	5.2804	6.2308	6.2308		1.0919	1.0976	1.0976	1.4997	2.1923	2.5524	3.5026	3.1455	2.8551	4.4841	5.0637
H6	4.8940	4.4797	5.6208	5.6208	1.0919		1.7689	1.7689	2.1740	3.1080	2.7506	3.8244	2.7942	2.1592	4.0940	4.8676
H7	6.2368	5.9656	7.0435	6.8209	1.0976	1.7689		1.7565	2.1500	2.5471	3.2640	4.1277	3.9035	3.5959	5.2161	5.7715
H8	6.2368	5.9656	6.8209	7.0435	1.0976	1.7689	1.7565		2.1500	2.5471	3.2640	4.1277	3.9035	3.5959	5.2161	5.7715
C9	5.0278	5.0882	5.6858	5.6858	1.4997	2.1740	2.1500	2.1500		1.0885	1.3419	2.0830	2.5071	2.7789	3.7203	4.0232
H10	5.9402	6.0994	6.5541	6.5541	2.1923	3.1080	2.5471	2.5471	1.0885		2.0806	2.3462	3.4535	3.8496	4.5449	4.6420
C11	3.8712	4.1277	4.5021	4.5021	2.5524	2.7506	3.2640	3.2640	1.3419	2.0806		1.0893	1.4526	2.1834	2.4650	2.6817
H12	4.1584	4.6611	4.6770	4.6770	3.5026	3.8244	4.1277	4.1277	2.0830	2.3462	1.0893		2.1517	3.1072	2.6616	2.4140
C13	2.5215	2.6765	3.2436	3.2436	3.1455	2.7942	3.9035	3.9035	2.5071	3.4535	1.4526	2.1517		1.0883	1.3399	2.0924
H14	2.7354	2.4321	3.5047	3.5047	2.8551	2.1592	3.5959	3.5959	2.7789	3.8496	2.1834	3.1072	1.0883		2.0890	3.0528
C15	1.4970	2.1551	2.1542	2.1542	4.4841	4.0940	5.2161	5.2161	3.7203	4.5449	2.4650	2.6616	1.3399	2.0890		1.0902
H16	2.2062	3.1063	2.5739	2.5739	5.0637	4.8676	5.7715	5.7715	4.0232	4.6420	2.6817	2.4140	2.0924	3.0528	1.0902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.342	C1	C15	H16	115.845
H2	C1	H3	108.129	H2	C1	H4	108.129
H2	C1	C15	111.480	H3	C1	H4	106.550
H3	C1	C15	111.176	H4	C1	C15	111.176
C5	C9	H10	114.583	C5	C9	C11	127.860
H6	C5	H7	107.899	H6	C5	H8	107.899
H6	C5	C9	112.963	H7	C5	H8	106.559
H7	C5	C9	110.630	H8	C5	C9	110.630
C9	C11	H12	117.919	C9	C11	C13	127.450
H10	C9	C11	117.557	C11	C13	H14	117.468
C11	C13	C15	123.694	H12	C11	C13	114.631
C13	C15	H16	118.813	H14	C13	C15	118.838

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

using model chemistry: G4

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	-0.430
2	H	0.119
3	H	0.126
4	H	0.126
5	C	-0.439
6	H	0.125
7	H	0.127
8	H	0.127
9	C	-0.052
10	H	0.084
11	C	-0.052
12	H	0.077
13	C	-0.053
14	H	0.076
15	C	-0.040
16	H	0.080

	x	y	z	Total
	0.222	0.128	0.000	0.256
CHELPG
AIM
ESP

<r²>	260.460
(<r²>)^1/2	16.139

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

using model chemistry: G4

States and conformations

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