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	hartrees
Energy at 0K	-234.678097
Energy at 298.15K	-234.687519
Nuclear repulsion energy	212.991391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3053	79.26
2	A'	3151	3045	0.00
3	A'	3131	3026	0.00
4	A'	3127	3021	46.33
5	A'	3113	3008	8.34
6	A'	3107	3003	0.00
7	A'	3018	2916	0.03
8	A'	3017	2916	79.76
9	A'	1720	1662	0.00
10	A'	1673	1617	12.60
11	A'	1510	1459	0.00
12	A'	1506	1455	25.74
13	A'	1480	1430	0.00
14	A'	1437	1389	10.14
15	A'	1426	1378	0.00
16	A'	1389	1342	7.21
17	A'	1313	1269	0.00
18	A'	1281	1238	0.55
19	A'	1178	1139	0.00
20	A'	1094	1057	0.59
21	A'	1013	979	0.00
22	A'	929	897	35.49
23	A'	915	884	0.00
24	A'	641	619	0.00
25	A'	527	509	16.03
26	A'	271	262	0.00
27	A'	184	178	0.19
28	A"	3052	2949	54.76
29	A"	3052	2949	2.31
30	A"	1501	1450	0.00
31	A"	1501	1450	16.42
32	A"	1064	1028	0.00
33	A"	1063	1027	1.87
34	A"	1012	978	0.58
35	A"	978	945	0.00
36	A"	806	779	0.00
37	A"	702	678	71.32
38	A"	468	453	0.00
39	A"	318	307	0.05
40	A"	123	119	0.00
41	A"	114	110	0.51
42	A"	64	62	0.55

Atom	x (Å)	y (Å)	z (Å)
H1	0.895	-2.605	0.000
C2	1.077	-1.531	0.000
H3	-0.972	-1.214	0.000
C4	0.000	-0.727	0.000
H5	0.972	1.214	0.000
C6	0.000	0.727	0.000
H7	-0.895	2.605	0.000
C8	-1.077	1.531	0.000
H9	-2.681	0.060	0.000
H10	-3.038	1.549	0.877
H11	-3.038	1.549	-0.877
C12	-2.524	1.139	0.000
H13	2.681	-0.060	0.000
H14	3.038	-1.549	0.877
H15	3.038	-1.549	-0.877
C16	2.524	-1.139	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0890	2.3280	2.0800	3.8201	3.4505	5.5089	4.5822	4.4595	5.7877	5.7877	5.0702	3.1095	2.5453	2.5453	2.1921
C2	1.0890		2.0731	1.3437	2.7476	2.5022	4.5822	3.7438	4.0806	5.2147	5.2147	4.4829	2.1770	2.1489	2.1489	1.4999
H3	2.3280	2.0731		1.0873	3.1109	2.1714	3.8201	2.7476	2.1315	3.5603	3.5603	2.8189	3.8311	4.1189	4.1189	3.4972
C4	2.0800	1.3437	1.0873		2.1714	1.4547	3.4505	2.5022	2.7941	3.8967	3.8967	3.1392	2.7628	3.2675	3.2675	2.5576
H5	3.8201	2.7476	3.1109	2.1714		1.0873	2.3280	2.0731	3.8311	4.1189	4.1189	3.4972	2.1315	3.5603	3.5603	2.8189
C6	3.4505	2.5022	2.1714	1.4547	1.0873		2.0800	1.3437	2.7628	3.2675	3.2675	2.5576	2.7941	3.8967	3.8967	3.1392
H7	5.5089	4.5822	3.8201	3.4505	2.3280	2.0800		1.0890	3.1095	2.5453	2.5453	2.1921	4.4595	5.7877	5.7877	5.0702
C8	4.5822	3.7438	2.7476	2.5022	2.0731	1.3437	1.0890		2.1770	2.1489	2.1489	1.4999	4.0806	5.2147	5.2147	4.4829
H9	4.4595	4.0806	2.1315	2.7941	3.8311	2.7628	3.1095	2.1770		1.7650	1.7650	1.0904	5.3632	6.0057	6.0057	5.3414
H10	5.7877	5.2147	3.5603	3.8967	4.1189	3.2675	2.5453	2.1489	1.7650		1.7538	1.0962	6.0057	6.8212	7.0430	6.2401
H11	5.7877	5.2147	3.5603	3.8967	4.1189	3.2675	2.5453	2.1489	1.7650	1.7538		1.0962	6.0057	7.0430	6.8212	6.2401
C12	5.0702	4.4829	2.8189	3.1392	3.4972	2.5576	2.1921	1.4999	1.0904	1.0962	1.0962		5.3414	6.2401	6.2401	5.5386
H13	3.1095	2.1770	3.8311	2.7628	2.1315	2.7941	4.4595	4.0806	5.3632	6.0057	6.0057	5.3414		1.7650	1.7650	1.0904
H14	2.5453	2.1489	4.1189	3.2675	3.5603	3.8967	5.7877	5.2147	6.0057	6.8212	7.0430	6.2401	1.7650		1.7538	1.0962
H15	2.5453	2.1489	4.1189	3.2675	3.5603	3.8967	5.7877	5.2147	6.0057	7.0430	6.8212	6.2401	1.7650	1.7538		1.0962
C16	2.1921	1.4999	3.4972	2.5576	2.8189	3.1392	5.0702	4.4829	5.3414	6.2401	6.2401	5.5386	1.0904	1.0962	1.0962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.138	H1	C2	C16	114.783
C2	C4	H3	116.643	C2	C4	C6	126.752
C2	C16	H13	113.431	C2	C16	H14	110.773
C2	C16	H15	110.773	H3	C4	C6	116.604
C4	C2	C16	128.079	C4	C6	H5	116.604
C4	C6	C8	126.752	H5	C6	C8	116.643
C6	C8	H7	117.138	C6	C8	C12	128.080
H7	C8	C12	114.782	C8	C12	H9	113.431
C8	C12	H10	110.773	C8	C12	H11	110.773
H9	C12	H10	107.647	H9	C12	H11	107.647
H10	C12	H11	106.245	H13	C16	H14	107.647
H13	C16	H15	107.647	H14	C16	H15	106.244

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

using model chemistry: B3LYP/6-311G*

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	0.185	0.071
2	C	-0.178	-0.052
3	H	0.184	0.167
4	C	-0.192	-0.237
5	H	0.184	0.165
6	C	-0.192	-0.241
7	H	0.185	0.076
8	C	-0.178	-0.067
9	H	0.214	0.033
10	H	0.217	0.032
11	H	0.217	0.032
12	C	-0.646	-0.034
13	H	0.214	0.040
14	H	0.217	0.035
15	H	0.217	0.035
16	C	-0.646	-0.056

	x	y	z
x	14.641	-4.434	0.000
y	-4.434	12.444	0.000
z	0.000	0.000	6.135

<r²>	247.972
(<r²>)^1/2	15.747

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

using model chemistry: B3LYP/6-311G*

States and conformations

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