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	hartrees
Energy at 0K	-38.702077
Energy at 298.15K	-38.711817
Nuclear repulsion energy	114.628298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3030	43.04
2	A'	3359	3016	62.40
3	A'	3335	2995	38.70
4	A'	3327	2988	26.17
5	A'	3312	2975	10.33
6	A'	3293	2957	31.29
7	A'	3216	2888	62.02
8	A'	3211	2883	85.16
9	A'	1905	1711	3.91
10	A'	1835	1648	1.84
11	A'	1622	1457	6.58
12	A'	1618	1453	10.87
13	A'	1568	1408	2.28
14	A'	1547	1389	13.66
15	A'	1526	1370	6.42
16	A'	1442	1295	2.60
17	A'	1411	1267	5.16
18	A'	1358	1219	1.69
19	A'	1265	1136	0.06
20	A'	1178	1058	0.14
21	A'	1118	1004	0.48
22	A'	996	895	13.78
23	A'	978	879	7.33
24	A'	623	560	5.84
25	A'	485	435	0.49
26	A'	335	301	1.80
27	A'	160	143	0.68
28	A"	3263	2930	87.99
29	A"	3263	2930	26.31
30	A"	1613	1448	6.98
31	A"	1608	1444	6.09
32	A"	1172	1052	8.10
33	A"	1158	1040	4.69
34	A"	1140	1024	42.73
35	A"	1101	989	8.34
36	A"	947	850	13.60
37	A"	807	725	29.52
38	A"	465	418	5.01
39	A"	222	200	0.01
40	A"	213	192	1.78
41	A"	122	109	0.15
42	A"	111	99	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.366	2.976	0.000
H2	1.428	2.731	0.000
H3	0.154	3.589	0.880
H4	0.154	3.589	-0.880
C5	0.956	-2.556	0.000
H6	1.701	-1.764	0.000
H7	1.126	-3.182	-0.880
H8	1.126	-3.182	0.880
C9	-0.469	-2.028	0.000
H10	-1.243	-2.786	0.000
C11	-0.871	-0.738	0.000
H12	-1.935	-0.539	0.000
C13	0.000	0.463	0.000
H14	1.072	0.318	0.000
C15	-0.487	1.722	0.000
H16	-1.562	1.866	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0901	1.0930	1.0930	5.5633	4.9245	6.2669	6.2669	5.0732	5.9829	3.9143	4.2017	2.5393	2.7508	1.5168	2.2246
H2	1.0901		1.7703	1.7703	5.3078	4.5031	5.9856	5.9856	5.1229	6.1298	4.1612	4.6911	2.6797	2.4396	2.1644	3.1124
H3	1.0930	1.7703		1.7601	6.2588	5.6408	7.0628	6.8401	5.7191	6.5854	4.5323	4.7095	3.2506	3.5098	2.1613	2.5857
H4	1.0930	1.7703	1.7601		6.2588	5.6408	6.8401	7.0628	5.7191	6.5854	4.5323	4.7095	3.2506	3.5098	2.1613	2.5857
C5	5.5633	5.3078	6.2588	6.2588		1.0874	1.0931	1.0931	1.5191	2.2104	2.5769	3.5247	3.1667	2.8756	4.5139	5.0881
H6	4.9245	4.5031	5.6408	5.6408	1.0874		1.7650	1.7650	2.1857	3.1161	2.7686	3.8368	2.8024	2.1744	4.1150	4.8806
H7	6.2669	5.9856	7.0628	6.8401	1.0931	1.7650		1.7593	2.1560	2.5573	3.2762	4.1385	3.9152	3.6087	5.2362	5.7860
H8	6.2669	5.9856	6.8401	7.0628	1.0931	1.7650	1.7593		2.1560	2.5573	3.2762	4.1385	3.9152	3.6087	5.2362	5.7860
C9	5.0732	5.1229	5.7191	5.7191	1.5191	2.1857	2.1560	2.1560		1.0836	1.3512	2.0896	2.5350	2.8061	3.7494	4.0442
H10	5.9829	6.1298	6.5854	6.5854	2.2104	3.1161	2.5573	2.5573	1.0836		2.0822	2.3515	3.4793	3.8718	4.5709	4.6633
C11	3.9143	4.1612	4.5323	4.5323	2.5769	2.7686	3.2762	3.2762	1.3512	2.0822		1.0831	1.4834	2.2105	2.4891	2.6938
H12	4.2017	4.6911	4.7095	4.7095	3.5247	3.8368	4.1385	4.1385	2.0896	2.3515	1.0831		2.1797	3.1267	2.6852	2.4340
C13	2.5393	2.6797	3.2506	3.2506	3.1667	2.8024	3.9152	3.9152	2.5350	3.4793	1.4834	2.1797		1.0816	1.3490	2.0992
H14	2.7508	2.4396	3.5098	3.5098	2.8756	2.1744	3.6087	3.6087	2.8061	3.8718	2.2105	3.1267	1.0816		2.0975	3.0550
C15	1.5168	2.1644	2.1613	2.1613	4.5139	4.1150	5.2362	5.2362	3.7494	4.5709	2.4891	2.6852	1.3490	2.0975		1.0849
H16	2.2246	3.1124	2.5857	2.5857	5.0881	4.8806	5.7860	5.7860	4.0442	4.6633	2.6938	2.4340	2.0992	3.0550	1.0849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.663	C1	C15	H16	116.545
H2	C1	H3	108.371	H2	C1	H4	108.371
H2	C1	C15	111.190	H3	C1	H4	107.250
H3	C1	C15	110.763	H4	C1	C15	110.763
C5	C9	H10	115.237	C5	C9	C11	127.630
H6	C5	H7	108.090	H6	C5	H8	108.090
H6	C5	C9	112.928	H7	C5	H8	107.170
H7	C5	C9	110.182	H8	C5	C9	110.182
C9	C11	H12	117.853	C9	C11	C13	126.766
H10	C9	C11	117.133	C11	C13	H14	118.188
C11	C13	C15	122.916	H12	C11	C13	115.381
C13	C15	H16	118.792	H14	C13	C15	118.895

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

using model chemistry: HF/CEP-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	-0.321
2	H	0.133
3	H	0.110
4	H	0.110
5	C	-0.276
6	H	0.134
7	H	0.111
8	H	0.111
9	C	-0.442
10	H	0.235
11	C	-0.178
12	H	0.262
13	C	-0.178
14	H	0.287
15	C	-0.353
16	H	0.254

	x	y	z	Total
	0.210	0.149	0.000	0.258
CHELPG
AIM
ESP

	x	y	z
x	8.140	-1.453	0.000
y	-1.453	17.264	0.000
z	0.000	0.000	5.817

<r²>	213.066
(<r²>)^1/2	14.597

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

using model chemistry: HF/CEP-31G*

States and conformations

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