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	hartrees
Energy at 0K	-233.203451
Energy at 298.15K	-233.212963
Nuclear repulsion energy	213.808590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3072	49.99
2	A'	3199	3061	0.00
3	A'	3181	3043	0.00
4	A'	3177	3039	22.96
5	A'	3162	3025	4.29
6	A'	3157	3020	0.00
7	A'	3055	2922	0.00
8	A'	3055	2922	44.94
9	A'	1733	1658	0.00
10	A'	1692	1619	7.88
11	A'	1547	1480	0.00
12	A'	1544	1477	25.20
13	A'	1500	1435	0.00
14	A'	1462	1399	21.90
15	A'	1454	1391	0.00
16	A'	1424	1363	2.48
17	A'	1340	1282	0.00
18	A'	1307	1251	1.73
19	A'	1190	1138	0.00
20	A'	1108	1060	4.31
21	A'	1028	983	0.00
22	A'	938	898	37.00
23	A'	918	878	0.00
24	A'	654	626	0.00
25	A'	537	514	19.35
26	A'	285	272	0.00
27	A'	193	185	0.28
28	A"	3101	2967	33.16
29	A"	3101	2967	0.00
30	A"	1545	1478	20.19
31	A"	1545	1478	0.00
32	A"	1094	1046	0.00
33	A"	1092	1045	0.04
34	A"	1040	995	0.86
35	A"	1012	968	0.00
36	A"	822	787	0.00
37	A"	717	686	94.84
38	A"	476	455	0.00
39	A"	313	300	0.01
40	A"	119	114	0.00
41	A"	113	108	0.77
42	A"	60	57	0.60

Atom	x (Å)	y (Å)	z (Å)
H1	-1.560	-2.271	0.000
C2	-0.598	-1.766	0.000
H3	-1.551	0.082	0.000
C4	-0.590	-0.424	0.000
H5	1.551	-0.082	0.000
C6	0.590	0.424	0.000
H7	1.560	2.271	0.000
C8	0.598	1.766	0.000
H9	-1.540	2.125	0.000
H10	-0.583	3.327	0.882
H11	-0.583	3.327	-0.882
C12	-0.598	2.675	0.000
H13	1.540	-2.125	0.000
H14	0.583	-3.327	0.882
H15	0.583	-3.327	-0.882
C16	0.598	-2.675	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0870	2.3530	2.0862	3.8037	3.4477	5.5105	4.5772	4.3958	5.7502	5.7502	5.0388	3.1032	2.5467	2.5467	2.1954
C2	1.0870		2.0790	1.3418	2.7295	2.4911	4.5772	3.7282	4.0029	5.1681	5.1681	4.4407	2.1673	2.1468	2.1468	1.5020
H3	2.3530	2.0790		1.0855	3.1057	2.1681	3.8037	2.7295	2.0428	3.4987	3.4987	2.7626	3.7974	4.1170	4.1170	3.4954
C4	2.0862	1.3418	1.0855		2.1681	1.4534	3.4477	2.4911	2.7198	3.8528	3.8528	3.0990	2.7257	3.2528	3.2528	2.5454
H5	3.8037	2.7295	3.1057	2.1681		1.0855	2.3530	2.0790	3.7974	4.1170	4.1170	3.4953	2.0428	3.4987	3.4987	2.7626
C6	3.4477	2.4911	2.1681	1.4534	1.0855		2.0862	1.3418	2.7257	3.2528	3.2528	2.5454	2.7198	3.8528	3.8528	3.0990
H7	5.5105	4.5772	3.8037	3.4477	2.3530	2.0862		1.0870	3.1032	2.5467	2.5467	2.1954	4.3958	5.7502	5.7502	5.0388
C8	4.5772	3.7282	2.7295	2.4911	2.0790	1.3418	1.0870		2.1673	2.1468	2.1468	1.5020	4.0029	5.1681	5.1681	4.4407
H9	4.3958	4.0029	2.0428	2.7198	3.7974	2.7257	3.1032	2.1673		1.7712	1.7712	1.0909	5.2479	5.9162	5.9162	5.2543
H10	5.7502	5.1681	3.4987	3.8528	4.1170	3.2528	2.5467	2.1468	1.7712		1.7641	1.0966	5.9162	6.7546	6.9812	6.1800
H11	5.7502	5.1681	3.4987	3.8528	4.1170	3.2528	2.5467	2.1468	1.7712	1.7641		1.0966	5.9162	6.9812	6.7546	6.1800
C12	5.0388	4.4407	2.7626	3.0990	3.4953	2.5454	2.1954	1.5020	1.0909	1.0966	1.0966		5.2543	6.1800	6.1800	5.4821
H13	3.1032	2.1673	3.7974	2.7257	2.0428	2.7198	4.3958	4.0029	5.2479	5.9162	5.9162	5.2543		1.7712	1.7712	1.0909
H14	2.5467	2.1468	4.1170	3.2528	3.4987	3.8528	5.7502	5.1681	5.9162	6.7546	6.9812	6.1800	1.7712		1.7641	1.0966
H15	2.5467	2.1468	4.1170	3.2528	3.4987	3.8528	5.7502	5.1681	5.9162	6.9812	6.7546	6.1800	1.7712	1.7641		1.0966
C16	2.1954	1.5020	3.4954	2.5454	2.7626	3.0990	5.0388	4.4407	5.2543	6.1800	6.1800	5.4821	1.0909	1.0966	1.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	118.018	H1	C2	C16	115.037
C2	C4	H3	117.464	C2	C4	C6	126.000
C2	C16	H13	112.443	C2	C16	H14	110.432
C2	C16	H15	110.432	H3	C4	C6	116.536
C4	C2	C16	126.945	C4	C6	H5	116.536
C4	C6	C8	126.000	H5	C6	C8	117.464
C6	C8	H7	118.018	C6	C8	C12	126.945
H7	C8	C12	115.037	C8	C12	H9	112.443
C8	C12	H10	110.432	C8	C12	H11	110.432
H9	C12	H10	108.130	H9	C12	H11	108.130
H10	C12	H11	107.084	H13	C16	H14	108.130
H13	C16	H15	108.130	H14	C16	H15	107.084

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

using model chemistry: B1B95/3-21G

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	0.203
2	C	-0.189
3	H	0.204
4	C	-0.223
5	H	0.204
6	C	-0.223
7	H	0.203
8	C	-0.189
9	H	0.217
10	H	0.222
11	H	0.222
12	C	-0.657
13	H	0.217
14	H	0.222
15	H	0.222
16	C	-0.657

	x	y	z
x	7.908	0.271	0.000
y	0.271	16.372	0.000
z	0.000	0.000	4.624

<r²>	243.655
(<r²>)^1/2	15.609

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

using model chemistry: B1B95/3-21G

States and conformations

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