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	hartrees
Energy at 0K	-233.260502
Energy at 298.15K	-233.270039
Nuclear repulsion energy	213.163058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3066	56.86
2	A'	3178	3055	0.00
3	A'	3163	3041	0.00
4	A'	3158	3036	23.64
5	A'	3146	3024	1.69
6	A'	3140	3018	0.00
7	A'	3041	2923	0.05
8	A'	3041	2923	47.72
9	A'	1723	1656	0.00
10	A'	1682	1617	7.66
11	A'	1549	1489	0.00
12	A'	1545	1485	26.74
13	A'	1501	1442	0.00
14	A'	1465	1408	21.99
15	A'	1456	1400	0.00
16	A'	1426	1371	2.22
17	A'	1344	1292	0.00
18	A'	1311	1260	1.81
19	A'	1192	1145	0.00
20	A'	1111	1068	4.84
21	A'	1030	990	0.00
22	A'	936	899	38.20
23	A'	913	877	0.00
24	A'	656	631	0.00
25	A'	541	520	18.78
26	A'	285	274	0.00
27	A'	196	188	0.27
28	A"	3086	2966	33.58
29	A"	3086	2966	0.79
30	A"	1545	1485	0.03
31	A"	1545	1485	20.42
32	A"	1094	1051	0.00
33	A"	1092	1050	0.07
34	A"	1034	994	0.85
35	A"	1006	967	0.00
36	A"	819	788	0.00
37	A"	715	687	97.28
38	A"	474	456	0.00
39	A"	313	301	0.01
40	A"	124	119	0.00
41	A"	118	113	0.72
42	A"	63	61	0.66

Atom	x (Å)	y (Å)	z (Å)
H1	0.927	-2.601	0.000
C2	1.085	-1.523	0.000
H3	-0.974	-1.213	0.000
C4	0.000	-0.728	0.000
H5	0.974	1.213	0.000
C6	0.000	0.728	0.000
H7	-0.926	2.601	0.000
C8	-1.085	1.523	0.000
H9	-2.644	0.009	0.000
H10	-3.046	1.495	0.884
H11	-3.046	1.495	-0.884
C12	-2.528	1.095	0.000
H13	2.644	-0.009	0.000
H14	3.046	-1.495	0.884
H15	3.046	-1.495	-0.884
C16	2.528	-1.095	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0897	2.3534	2.0900	3.8139	3.4550	5.5220	4.5881	4.4225	5.7734	5.7734	5.0593	3.1096	2.5485	2.5485	2.1979
C2	1.0897		2.0820	1.3452	2.7377	2.4982	4.5881	3.7395	4.0312	5.1911	5.1911	4.4618	2.1733	2.1508	2.1508	1.5049
H3	2.3534	2.0820		1.0881	3.1107	2.1709	3.8139	2.7377	2.0691	3.5218	3.5218	2.7826	3.8130	4.1251	4.1251	3.5037
C4	2.0900	1.3452	1.0881		2.1709	1.4550	3.4550	2.4982	2.7446	3.8723	3.8723	3.1167	2.7400	3.2627	3.2627	2.5545
H5	3.8139	2.7377	3.1107	2.1709		1.0881	2.3534	2.0821	3.8130	4.1251	4.1251	3.5037	2.0690	3.5218	3.5218	2.7825
C6	3.4550	2.4982	2.1709	1.4550	1.0881		2.0900	1.3452	2.7400	3.2627	3.2627	2.5545	2.7446	3.8723	3.8723	3.1166
H7	5.5220	4.5881	3.8139	3.4550	2.3534	2.0900		1.0897	3.1096	2.5485	2.5485	2.1979	4.4224	5.7734	5.7734	5.0592
C8	4.5881	3.7395	2.7377	2.4982	2.0821	1.3452	1.0897		2.1733	2.1508	2.1508	1.5049	4.0311	5.1911	5.1911	4.4618
H9	4.4225	4.0312	2.0691	2.7446	3.8130	2.7400	3.1096	2.1733		1.7751	1.7751	1.0931	5.2881	5.9508	5.9508	5.2884
H10	5.7734	5.1911	3.5218	3.8723	4.1251	3.2627	2.5485	2.1508	1.7751		1.7675	1.0993	5.9508	6.7851	7.0116	6.2091
H11	5.7734	5.1911	3.5218	3.8723	4.1251	3.2627	2.5485	2.1508	1.7751	1.7675		1.0993	5.9508	7.0116	6.7851	6.2091
C12	5.0593	4.4618	2.7826	3.1167	3.5037	2.5545	2.1979	1.5049	1.0931	1.0993	1.0993		5.2884	6.2091	6.2091	5.5101
H13	3.1096	2.1733	3.8130	2.7400	2.0690	2.7446	4.4224	4.0311	5.2881	5.9508	5.9508	5.2884		1.7751	1.7751	1.0931
H14	2.5485	2.1508	4.1251	3.2627	3.5218	3.8723	5.7734	5.1911	5.9508	6.7851	7.0116	6.2091	1.7751		1.7675	1.0993
H15	2.5485	2.1508	4.1251	3.2627	3.5218	3.8723	5.7734	5.1911	5.9508	7.0116	6.7851	6.2091	1.7751	1.7675		1.0993
C16	2.1979	1.5049	3.5037	2.5545	2.7825	3.1166	5.0592	4.4618	5.2884	6.2091	6.2091	5.5101	1.0931	1.0993	1.0993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.881	H1	C2	C16	114.855
C2	C4	H3	117.277	C2	C4	C6	126.241
C2	C16	H13	112.594	C2	C16	H14	110.389
C2	C16	H15	110.389	H3	C4	C6	116.482
C4	C2	C16	127.263	C4	C6	H5	116.482
C4	C6	C8	126.241	H5	C6	C8	117.277
C6	C8	H7	117.881	C6	C8	C12	127.264
H7	C8	C12	114.855	C8	C12	H9	112.594
C8	C12	H10	110.389	C8	C12	H11	110.389
H9	C12	H10	108.127	H9	C12	H11	108.127
H10	C12	H11	107.018	H13	C16	H14	108.127
H13	C16	H15	108.127	H14	C16	H15	107.018

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

using model chemistry: B3PW91/3-21G

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	0.208
2	C	-0.190
3	H	0.208
4	C	-0.227
5	H	0.208
6	C	-0.227
7	H	0.208
8	C	-0.190
9	H	0.222
10	H	0.227
11	H	0.227
12	C	-0.674
13	H	0.222
14	H	0.227
15	H	0.227
16	C	-0.674

<r²>	245.550
(<r²>)^1/2	15.670

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

using model chemistry: B3PW91/3-21G

States and conformations

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