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	hartrees
Energy at 0K	-234.621181
Energy at 298.15K	-234.630652
Nuclear repulsion energy	213.922417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3047	52.21
2	A'	3161	3040	0.00
3	A'	3143	3022	0.00
4	A'	3140	3019	28.78
5	A'	3126	3006	4.09
6	A'	3121	3001	0.00
7	A'	3024	2908	0.00
8	A'	3024	2907	60.90
9	A'	1722	1656	0.00
10	A'	1676	1612	15.41
11	A'	1485	1428	0.00
12	A'	1479	1422	25.13
13	A'	1468	1411	0.00
14	A'	1416	1362	10.82
15	A'	1401	1347	0.00
16	A'	1371	1319	5.41
17	A'	1299	1249	0.00
18	A'	1265	1216	0.41
19	A'	1175	1130	0.00
20	A'	1085	1044	0.47
21	A'	1009	970	0.00
22	A'	931	896	42.23
23	A'	924	889	0.00
24	A'	640	615	0.00
25	A'	523	503	17.17
26	A'	269	259	0.00
27	A'	182	175	0.15
28	A"	3067	2949	4.69
29	A"	3067	2949	28.32
30	A"	1472	1415	0.00
31	A"	1472	1415	13.11
32	A"	1054	1013	0.00
33	A"	1052	1012	1.84
34	A"	1019	980	1.46
35	A"	988	950	0.00
36	A"	810	779	0.00
37	A"	704	677	64.07
38	A"	472	454	0.00
39	A"	319	307	0.05
40	A"	130	125	0.00
41	A"	121	116	0.60
42	A"	65	62	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	-0.898	2.594	0.000
C2	-1.077	1.522	0.000
H3	0.969	1.212	0.000
C4	0.000	0.724	0.000
H5	-0.969	-1.212	0.000
C6	-0.000	-0.724	0.000
H7	0.898	-2.594	0.000
C8	1.077	-1.522	0.000
H9	2.657	-0.041	0.000
H10	3.028	-1.528	0.876
H11	3.028	-1.528	-0.876
C12	2.513	-1.120	0.000
H13	-2.657	0.041	0.000
H14	-3.028	1.528	0.876
H15	-3.028	1.528	-0.876
C16	-2.513	1.120	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0868	2.3233	2.0745	3.8067	3.4376	5.4904	4.5653	4.4253	5.7592	5.7592	5.0431	3.1002	2.5376	2.5376	2.1866
C2	1.0868		2.0693	1.3401	2.7360	2.4908	4.5653	3.7286	4.0477	5.1879	5.1879	4.4574	2.1658	2.1387	2.1387	1.4918
H3	2.3233	2.0693		1.0852	3.1037	2.1650	3.8066	2.7360	2.1020	3.5369	3.5369	2.7968	3.8106	4.1041	4.1041	3.4838
C4	2.0745	1.3401	1.0852		2.1650	1.4481	3.4375	2.4908	2.7650	3.8736	3.8736	3.1173	2.7433	3.2527	3.2527	2.5442
H5	3.8067	2.7360	3.1037	2.1650		1.0852	2.3233	2.0693	3.8106	4.1041	4.1041	3.4838	2.1020	3.5369	3.5369	2.7968
C6	3.4376	2.4908	2.1650	1.4481	1.0852		2.0745	1.3401	2.7433	3.2527	3.2527	2.5442	2.7650	3.8736	3.8736	3.1173
H7	5.4904	4.5653	3.8066	3.4375	2.3233	2.0745		1.0868	3.1002	2.5376	2.5376	2.1866	4.4253	5.7592	5.7592	5.0431
C8	4.5653	3.7286	2.7360	2.4908	2.0693	1.3401	1.0868		2.1658	2.1387	2.1387	1.4918	4.0477	5.1879	5.1879	4.4574
H9	4.4253	4.0477	2.1020	2.7650	3.8106	2.7433	3.1002	2.1658		1.7648	1.7648	1.0886	5.3146	5.9620	5.9620	5.2991
H10	5.7592	5.1879	3.5369	3.8736	4.1041	3.2527	2.5376	2.1387	1.7648		1.7516	1.0944	5.9620	6.7827	7.0052	6.2033
H11	5.7592	5.1879	3.5369	3.8736	4.1041	3.2527	2.5376	2.1387	1.7648	1.7516		1.0944	5.9620	7.0052	6.7827	6.2033
C12	5.0431	4.4574	2.7968	3.1173	3.4838	2.5442	2.1866	1.4918	1.0886	1.0944	1.0944		5.2991	6.2033	6.2033	5.5032
H13	3.1002	2.1658	3.8106	2.7433	2.1020	2.7650	4.4253	4.0477	5.3146	5.9620	5.9620	5.2991		1.7648	1.7648	1.0886
H14	2.5376	2.1387	4.1041	3.2527	3.5369	3.8736	5.7592	5.1879	5.9620	6.7827	7.0052	6.2033	1.7648		1.7516	1.0944
H15	2.5376	2.1387	4.1041	3.2527	3.5369	3.8736	5.7592	5.1879	5.9620	7.0052	6.7827	6.2033	1.7648	1.7516		1.0944
C16	2.1866	1.4918	3.4838	2.5442	2.7968	3.1173	5.0431	4.4574	5.2991	6.2033	6.2033	5.5032	1.0886	1.0944	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.093	H1	C2	C16	115.081
C2	C4	H3	116.739	C2	C4	C6	126.548
C2	C16	H13	113.216	C2	C16	H14	110.637
C2	C16	H15	110.637	H3	C4	C6	116.712
C4	C2	C16	127.826	C4	C6	H5	116.712
C4	C6	C8	126.548	H5	C6	C8	116.739
C6	C8	H7	117.093	C6	C8	C12	127.827
H7	C8	C12	115.081	C8	C12	H9	113.216
C8	C12	H10	110.636	C8	C12	H11	110.636
H9	C12	H10	107.880	H9	C12	H11	107.880
H10	C12	H11	106.299	H13	C16	H14	107.879
H13	C16	H15	107.879	H14	C16	H15	106.299

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

using model chemistry: B3PW91/cc-pVTZ

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	0.105
2	C	-0.137
3	H	0.106
4	C	-0.102
5	H	0.106
6	C	-0.102
7	H	0.105
8	C	-0.137
9	H	0.088
10	H	0.097
11	H	0.097
12	C	-0.253
13	H	0.088
14	H	0.097
15	H	0.097
16	C	-0.253

<r²>	245.147
(<r²>)^1/2	15.657

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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