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	hartrees
Energy at 0K	-233.218378
Energy at 298.15K	-233.228031
HF Energy	-233.218378
Nuclear repulsion energy	213.380862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3080	21.33
2	A'	3240	3069	0.00
3	A'	3158	2991	0.00
4	A'	3156	2989	28.40
5	A'	3137	2972	3.24
6	A'	3135	2970	0.00
7	A'	3072	2910	28.28
8	A'	3072	2910	0.00
9	A'	1752	1659	0.00
10	A'	1706	1616	6.71
11	A'	1563	1481	0.00
12	A'	1560	1478	23.77
13	A'	1506	1427	0.00
14	A'	1477	1399	21.69
15	A'	1467	1390	0.00
16	A'	1433	1357	2.33
17	A'	1350	1279	0.00
18	A'	1317	1247	1.82
19	A'	1193	1130	0.00
20	A'	1119	1060	3.68
21	A'	1028	973	0.00
22	A'	943	893	28.80
23	A'	920	871	0.00
24	A'	654	619	0.00
25	A'	543	515	17.47
26	A'	290	275	0.00
27	A'	199	189	0.30
28	A"	3124	2959	22.68
29	A"	3124	2959	0.00
30	A"	1554	1472	20.21
31	A"	1554	1472	0.00
32	A"	1112	1054	0.00
33	A"	1111	1052	0.02
34	A"	1075	1019	1.29
35	A"	1053	997	0.00
36	A"	846	802	0.00
37	A"	744	704	93.67
38	A"	488	463	0.00
39	A"	312	295	0.00
40	A"	150	142	0.00
41	A"	143	135	0.82
42	A"	52	49	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	-2.448	-1.276	0.000
C2	-1.361	-1.277	0.000
H3	-1.334	0.803	0.000
C4	-0.726	-0.096	0.000
H5	1.334	-0.803	0.000
C6	0.726	0.096	0.000
H7	2.448	1.276	0.000
C8	1.361	1.277	0.000
H9	-0.364	2.601	0.000
H10	1.045	3.214	0.883
H11	1.045	3.214	-0.883
C12	0.726	2.648	0.000
H13	0.364	-2.601	0.000
H14	-1.045	-3.214	0.883
H15	-1.045	-3.214	-0.883
C16	-0.726	-2.648	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0875	2.3589	2.0870	3.8114	3.4583	5.5212	4.5851	4.4015	5.7564	5.7564	5.0468	3.1081	2.5502	2.5502	2.2012
C2	1.0875		2.0807	1.3403	2.7359	2.4983	4.5851	3.7322	4.0040	5.1704	5.1704	4.4451	2.1736	2.1516	2.1516	1.5100
H3	2.3589	2.0807		1.0858	3.1145	2.1783	3.8114	2.7359	2.0426	3.4998	3.4998	2.7652	3.8040	4.1231	4.1231	3.5040
C4	2.0870	1.3403	1.0858		2.1783	1.4653	3.4583	2.4983	2.7214	3.8566	3.8566	3.1047	2.7313	3.2555	3.2555	2.5511
H5	3.8114	2.7359	3.1145	2.1783		1.0858	2.3589	2.0807	3.8040	4.1231	4.1231	3.5040	2.0426	3.4998	3.4998	2.7652
C6	3.4583	2.4983	2.1783	1.4653	1.0858		2.0870	1.3403	2.7313	3.2555	3.2555	2.5511	2.7214	3.8566	3.8566	3.1047
H7	5.5212	4.5851	3.8114	3.4583	2.3589	2.0870		1.0875	3.1081	2.5502	2.5502	2.2012	4.4015	5.7564	5.7564	5.0468
C8	4.5851	3.7322	2.7359	2.4983	2.0807	1.3403	1.0875		2.1736	2.1516	2.1516	1.5100	4.0040	5.1704	5.1704	4.4451
H9	4.4015	4.0040	2.0426	2.7214	3.8040	2.7313	3.1081	2.1736		1.7720	1.7720	1.0911	5.2521	5.9203	5.9203	5.2608
H10	5.7564	5.1704	3.4998	3.8566	4.1231	3.2555	2.5502	2.1516	1.7720		1.7670	1.0965	5.9203	6.7582	6.9854	6.1862
H11	5.7564	5.1704	3.4998	3.8566	4.1231	3.2555	2.5502	2.1516	1.7720	1.7670		1.0965	5.9203	6.9854	6.7582	6.1862
C12	5.0468	4.4451	2.7652	3.1047	3.5040	2.5511	2.2012	1.5100	1.0911	1.0965	1.0965		5.2608	6.1862	6.1862	5.4907
H13	3.1081	2.1736	3.8040	2.7313	2.0426	2.7214	4.4015	4.0040	5.2521	5.9203	5.9203	5.2608		1.7720	1.7720	1.0911
H14	2.5502	2.1516	4.1231	3.2555	3.4998	3.8566	5.7564	5.1704	5.9203	6.7582	6.9854	6.1862	1.7720		1.7670	1.0965
H15	2.5502	2.1516	4.1231	3.2555	3.4998	3.8566	5.7564	5.1704	5.9203	6.9854	6.7582	6.1862	1.7720	1.7670		1.0965
C16	2.2012	1.5100	3.5040	2.5511	2.7652	3.1047	5.0468	4.4451	5.2608	6.1862	6.1862	5.4907	1.0911	1.0965	1.0965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	118.177	H1	C2	C16	114.898
C2	C4	H3	117.722	C2	C4	C6	125.803
C2	C16	H13	112.376	C2	C16	H14	110.271
C2	C16	H15	110.271	H3	C4	C6	116.475
C4	C2	C16	126.925	C4	C6	H5	116.475
C4	C6	C8	125.803	H5	C6	C8	117.722
C6	C8	H7	118.177	C6	C8	C12	126.925
H7	C8	C12	114.898	C8	C12	H9	112.376
C8	C12	H10	110.271	C8	C12	H11	110.271
H9	C12	H10	108.199	H9	C12	H11	108.199
H10	C12	H11	107.361	H13	C16	H14	108.199
H13	C16	H15	108.199	H14	C16	H15	107.361

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

using model chemistry: M06-2X/3-21G*

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	H	0.200
2	C	-0.192
3	H	0.201
4	C	-0.222
5	H	0.201
6	C	-0.222
7	H	0.200
8	C	-0.192
9	H	0.207
10	H	0.214
11	H	0.214
12	C	-0.622
13	H	0.207
14	H	0.214
15	H	0.214
16	C	-0.622

	x	y	z
x	9.716	3.477	0.000
y	3.477	13.837	0.000
z	0.000	0.000	4.559

<r²>	244.542
(<r²>)^1/2	15.638

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

using model chemistry: M06-2X/3-21G*

States and conformations

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