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	hartrees
Energy at 0K	-233.853118
Energy at 298.15K	-233.862246
HF Energy	-233.013840
Nuclear repulsion energy	213.108956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3065	62.29
2	A'	3250	3057	0.00
3	A'	3237	3044	0.00
4	A'	3230	3038	22.19
5	A'	3220	3028	6.61
6	A'	3214	3023	0.00
7	A'	3111	2926	0.01
8	A'	3111	2926	55.80
9	A'	1735	1632	0.00
10	A'	1675	1576	11.68
11	A'	1538	1446	0.00
12	A'	1534	1443	20.63
13	A'	1500	1411	0.00
14	A'	1462	1375	8.37
15	A'	1449	1363	0.00
16	A'	1399	1316	5.83
17	A'	1328	1249	0.00
18	A'	1291	1214	0.51
19	A'	1197	1126	0.00
20	A'	1114	1048	0.13
21	A'	1031	970	0.00
22	A'	950	894	25.35
23	A'	940	884	0.00
24	A'	642	604	0.00
25	A'	523	492	12.52
26	A'	278	261	0.00
27	A'	191	180	0.12
28	A"	3182	2993	27.25
29	A"	3182	2993	2.90
30	A"	1519	1429	12.56
31	A"	1519	1429	0.00
32	A"	1071	1007	0.00
33	A"	1070	1006	5.72
34	A"	974	916	0.30
35	A"	938	882	0.00
36	A"	770	725	0.00
37	A"	686	645	78.63
38	A"	433	408	0.00
39	A"	285	268	0.16
40	A"	72	67	0.00
41	A"	66	62	1.22
42	A"	34	32	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.928	-2.596	0.000
C2	1.095	-1.523	0.000
H3	-0.963	-1.225	0.000
C4	0.000	-0.728	0.000
H5	0.963	1.225	0.000
C6	0.000	0.728	0.000
H7	-0.928	2.596	0.000
C8	-1.095	1.523	0.000
H9	-2.650	0.015	0.000
H10	-3.048	1.491	0.878
H11	-3.048	1.491	-0.878
C12	-2.532	1.096	0.000
H13	2.650	-0.015	0.000
H14	3.048	-1.491	0.878
H15	3.048	-1.491	-0.878
C16	2.532	-1.096	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0860	2.3356	2.0857	3.8216	3.4512	5.5137	4.5892	4.4294	5.7688	5.7688	5.0599	3.1031	2.5468	2.5468	2.1966
C2	1.0860		2.0802	1.3535	2.7516	2.5035	4.5892	3.7522	4.0491	5.1982	5.1982	4.4743	2.1661	2.1408	2.1408	1.4990
H3	2.3356	2.0802		1.0841	3.1173	2.1780	3.8216	2.7516	2.0938	3.5347	3.5347	2.8017	3.8109	4.1146	4.1146	3.4980
C4	2.0857	1.3535	1.0841		2.1780	1.4561	3.4512	2.5035	2.7525	3.8709	3.8709	3.1208	2.7445	3.2621	3.2621	2.5588
H5	3.8216	2.7516	3.1173	2.1780		1.0841	2.3356	2.0802	3.8109	4.1146	4.1146	3.4980	2.0938	3.5346	3.5346	2.8017
C6	3.4512	2.5035	2.1780	1.4561	1.0841		2.0857	1.3535	2.7445	3.2621	3.2621	2.5588	2.7525	3.8709	3.8709	3.1208
H7	5.5137	4.5892	3.8216	3.4512	2.3356	2.0857		1.0860	3.1031	2.5468	2.5468	2.1966	4.4294	5.7688	5.7688	5.0599
C8	4.5892	3.7522	2.7516	2.5035	2.0802	1.3535	1.0860		2.1661	2.1408	2.1408	1.4990	4.0491	5.1982	5.1982	4.4743
H9	4.4294	4.0491	2.0938	2.7525	3.8109	2.7445	3.1031	2.1661		1.7628	1.7628	1.0874	5.3006	5.9586	5.9586	5.3002
H10	5.7688	5.1982	3.5347	3.8709	4.1146	3.2621	2.5468	2.1408	1.7628		1.7555	1.0919	5.9586	6.7858	7.0092	6.2128
H11	5.7688	5.1982	3.5347	3.8709	4.1146	3.2621	2.5468	2.1408	1.7628	1.7555		1.0919	5.9586	7.0092	6.7858	6.2128
C12	5.0599	4.4743	2.8017	3.1208	3.4980	2.5588	2.1966	1.4990	1.0874	1.0919	1.0919		5.3002	6.2128	6.2128	5.5185
H13	3.1031	2.1661	3.8109	2.7445	2.0938	2.7525	4.4294	4.0491	5.3006	5.9586	5.9586	5.3002		1.7628	1.7628	1.0874
H14	2.5468	2.1408	4.1146	3.2621	3.5346	3.8709	5.7688	5.1982	5.9586	6.7858	7.0092	6.2128	1.7628		1.7555	1.0919
H15	2.5468	2.1408	4.1146	3.2621	3.5346	3.8709	5.7688	5.1982	5.9586	7.0092	6.7858	6.2128	1.7628	1.7555		1.0919
C16	2.1966	1.4990	3.4980	2.5588	2.8017	3.1208	5.0599	4.4743	5.3002	6.2128	6.2128	5.5185	1.0874	1.0919	1.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.091	H1	C2	C16	115.439
C2	C4	H3	116.727	C2	C4	C6	125.974
C2	C16	H13	112.786	C2	C16	H14	110.449
C2	C16	H15	110.449	H3	C4	C6	117.299
C4	C2	C16	127.470	C4	C6	H5	117.298
C4	C6	C8	125.974	H5	C6	C8	116.728
C6	C8	H7	117.091	C6	C8	C12	127.470
H7	C8	C12	115.439	C8	C12	H9	112.786
C8	C12	H10	110.448	C8	C12	H11	110.448
H9	C12	H10	107.970	H9	C12	H11	107.970
H10	C12	H11	107.002	H13	C16	H14	107.970
H13	C16	H15	107.970	H14	C16	H15	107.002

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

using model chemistry: MP2/6-31+G**

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	H	0.133	0.068
2	C	0.010	-0.067
3	H	0.126	0.169
4	C	-0.171	-0.239
5	H	0.126	0.162
6	C	-0.171	-0.228
7	H	0.133	0.072
8	C	0.010	-0.082
9	H	0.133	0.013
10	H	0.148	0.017
11	H	0.148	0.017
12	C	-0.527	0.028
13	H	0.133	0.022
14	H	0.148	0.020
15	H	0.148	0.020
16	C	-0.527	0.007

	x	y	z
x	13.746	-3.692	0.000
y	-3.692	11.982	0.000
z	0.000	0.000	7.486

<r²>	247.066
(<r²>)^1/2	15.718

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

using model chemistry: MP2/6-31+G**

States and conformations

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