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	hartrees
Energy at 0K	-234.627462
Energy at 298.15K	-234.636955
Nuclear repulsion energy	211.707617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3040	57.26
2	A'	3167	3030	9.11
3	A'	3155	3019	7.31
4	A'	3150	3013	22.37
5	A'	3143	3007	2.84
6	A'	3127	2992	7.19
7	A'	3042	2910	31.28
8	A'	3036	2905	41.27
9	A'	1748	1673	3.68
10	A'	1704	1631	5.76
11	A'	1495	1430	10.94
12	A'	1488	1424	19.73
13	A'	1445	1383	4.92
14	A'	1413	1351	2.97
15	A'	1407	1346	4.30
16	A'	1338	1280	1.18
17	A'	1310	1253	1.42
18	A'	1275	1220	0.89
19	A'	1187	1136	0.07
20	A'	1115	1067	0.04
21	A'	1058	1012	0.39
22	A'	941	900	39.00
23	A'	937	896	0.65
24	A'	602	576	5.82
25	A'	467	447	0.25
26	A'	318	305	2.26
27	A'	150	143	0.56
28	A"	3091	2957	21.15
29	A"	3088	2955	20.25
30	A"	1482	1418	9.35
31	A"	1479	1415	7.15
32	A"	1064	1018	0.07
33	A"	1057	1012	1.32
34	A"	1030	985	20.57
35	A"	983	941	20.18
36	A"	854	817	12.43
37	A"	730	699	19.48
38	A"	448	429	4.75
39	A"	212	203	0.00
40	A"	202	193	1.22
41	A"	128	122	0.01
42	A"	105	101	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	2.956	0.000
H2	1.359	2.752	0.000
H3	0.057	3.569	0.877
H4	0.057	3.569	-0.877
C5	1.041	-2.486	0.000
H6	1.766	-1.673	0.000
H7	1.239	-3.111	-0.877
H8	1.239	-3.111	0.877
C9	-0.374	-2.011	0.000
H10	-1.126	-2.795	0.000
C11	-0.809	-0.744	0.000
H12	-1.885	-0.581	0.000
C13	0.000	0.460	0.000
H14	1.081	0.348	0.000
C15	-0.511	1.696	0.000
H16	-1.594	1.808	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0915	1.0950	1.0950	5.4940	4.8589	6.2034	6.2034	5.0100	5.9214	3.8582	4.1502	2.5122	2.7261	1.4907	2.2030
H2	1.0915		1.7702	1.7702	5.2482	4.4435	5.9299	5.9299	5.0684	6.0784	4.1139	4.6512	2.6651	2.4205	2.1476	3.1002
H3	1.0950	1.7702		1.7545	6.1975	5.5829	7.0075	6.7843	5.6648	6.5322	4.4857	4.6653	3.2313	3.4925	2.1448	2.5681
H4	1.0950	1.7702	1.7545		6.1975	5.5829	6.7843	7.0075	5.6648	6.5322	4.4857	4.6653	3.2313	3.4925	2.1448	2.5681
C5	5.4940	5.2482	6.1975	6.1975		1.0895	1.0949	1.0949	1.4930	2.1897	2.5421	3.4916	3.1248	2.8344	4.4612	5.0386
H6	4.8589	4.4435	5.5829	5.5829	1.0895		1.7653	1.7653	2.1663	3.1025	2.7378	3.8103	2.7688	2.1333	4.0660	4.8379
H7	6.2034	5.9299	7.0075	6.7843	1.0949	1.7653		1.7540	2.1405	2.5426	3.2512	4.1143	3.8803	3.5719	5.1905	5.7441
H8	6.2034	5.9299	6.7843	7.0075	1.0949	1.7653	1.7540		2.1405	2.5426	3.2512	4.1143	3.8803	3.5719	5.1905	5.7441
C9	5.0100	5.0684	5.6648	5.6648	1.4930	2.1663	2.1405	2.1405		1.0869	1.3398	2.0799	2.4986	2.7711	3.7093	4.0090
H10	5.9214	6.0784	6.5322	6.5322	2.1897	3.1025	2.5426	2.5426	1.0869		2.0754	2.3398	3.4440	3.8405	4.5329	4.6266
C11	3.8582	4.1139	4.4857	4.4857	2.5421	2.7378	3.2512	3.2512	1.3398	2.0754		1.0874	1.4503	2.1830	2.4580	2.6697
H12	4.1502	4.6512	4.6653	4.6653	3.4916	3.8103	4.1143	4.1143	2.0799	2.3398	1.0874		2.1530	3.1079	2.6597	2.4071
C13	2.5122	2.6651	3.2313	3.2313	3.1248	2.7688	3.8803	3.8803	2.4986	3.4440	1.4503	2.1530		1.0870	1.3377	2.0877
H14	2.7261	2.4205	3.4925	3.4925	2.8344	2.1333	3.5719	3.5719	2.7711	3.8405	2.1830	3.1079	1.0870		2.0862	3.0477
C15	1.4907	2.1476	2.1448	2.1448	4.4612	4.0660	5.1905	5.1905	3.7093	4.5329	2.4580	2.6597	1.3377	2.0862		1.0889
H16	2.2030	3.1002	2.5681	2.5681	5.0386	4.8379	5.7441	5.7441	4.0090	4.6266	2.6697	2.4071	2.0877	3.0477	1.0889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.210	C1	C15	H16	116.436
H2	C1	H3	108.109	H2	C1	H4	108.109
H2	C1	C15	111.608	H3	C1	H4	106.471
H3	C1	C15	111.167	H4	C1	C15	111.167
C5	C9	H10	115.252	C5	C9	C11	127.552
H6	C5	H7	107.832	H6	C5	H8	107.832
H6	C5	C9	113.107	H7	C5	H8	106.456
H7	C5	C9	110.667	H8	C5	C9	110.667
C9	C11	H12	117.566	C9	C11	C13	127.105
H10	C9	C11	117.196	C11	C13	H14	118.004
C11	C13	C15	123.634	H12	C11	C13	115.328
C13	C15	H16	118.354	H14	C13	C15	118.362

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

using model chemistry: mPW1PW91/6-311G**

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	-0.308
2	H	0.118
3	H	0.131
4	H	0.131
5	C	-0.310
6	H	0.118
7	H	0.132
8	H	0.132
9	C	-0.173
10	H	0.110
11	C	-0.105
12	H	0.097
13	C	-0.113
14	H	0.104
15	C	-0.169
16	H	0.104

	x	y	z	Total
	0.258	0.166	0.000	0.307
CHELPG
AIM
ESP

	x	y	z
x	9.324	-1.318	0.000
y	-1.318	18.130	0.000
z	0.000	0.000	6.264

<r²>	258.540
(<r²>)^1/2	16.079

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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