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	hartrees
Energy at 0K	-234.326953
Energy at 298.15K	-234.336413
HF Energy	-234.326953
Nuclear repulsion energy	213.345955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3047	66.42
2	A'	3200	3041	0.00
3	A'	3183	3025	0.00
4	A'	3179	3021	29.79
5	A'	3168	3010	4.05
6	A'	3163	3005	0.00
7	A'	3059	2907	0.00
8	A'	3058	2906	62.04
9	A'	1763	1675	0.00
10	A'	1712	1627	13.13
11	A'	1518	1443	0.00
12	A'	1515	1440	21.16
13	A'	1491	1417	0.00
14	A'	1448	1376	9.81
15	A'	1434	1362	0.00
16	A'	1387	1318	7.79
17	A'	1320	1254	0.00
18	A'	1281	1218	0.65
19	A'	1191	1132	0.00
20	A'	1104	1049	0.45
21	A'	1025	974	0.00
22	A'	948	901	37.24
23	A'	940	894	0.00
24	A'	643	611	0.00
25	A'	526	500	18.34
26	A'	276	262	0.00
27	A'	188	178	0.24
28	A"	3112	2957	37.28
29	A"	3112	2957	0.23
30	A"	1507	1432	0.00
31	A"	1507	1432	14.71
32	A"	1068	1015	0.00
33	A"	1066	1013	0.56
34	A"	1026	975	0.52
35	A"	990	941	0.00
36	A"	816	775	0.00
37	A"	709	674	62.81
38	A"	471	448	0.00
39	A"	317	302	0.00
40	A"	131	125	0.00
41	A"	122	116	0.67
42	A"	65	62	0.53

Atom	x (Å)	y (Å)	z (Å)
H1	0.905	-2.601	0.000
C2	1.081	-1.526	0.000
H3	-0.973	-1.214	0.000
C4	0.000	-0.726	0.000
H5	0.973	1.214	0.000
C6	0.000	0.726	0.000
H7	-0.905	2.601	0.000
C8	-1.081	1.526	0.000
H9	-2.662	0.038	0.000
H10	-3.037	1.528	0.879
H11	-3.037	1.528	-0.879
C12	-2.520	1.122	0.000
H13	2.662	-0.038	0.000
H14	3.037	-1.528	0.879
H15	3.037	-1.528	-0.879
C16	2.520	-1.122	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0901	2.3350	2.0824	3.8157	3.4480	5.5085	4.5798	4.4376	5.7762	5.7762	5.0588	3.1075	2.5441	2.5441	2.1903
C2	1.0901		2.0776	1.3447	2.7414	2.4974	4.5798	3.7394	4.0568	5.2016	5.2016	4.4693	2.1706	2.1448	2.1448	1.4944
H3	2.3350	2.0776		1.0886	3.1114	2.1700	3.8157	2.7414	2.1026	3.5427	3.5427	2.8013	3.8206	4.1176	4.1176	3.4942
C4	2.0824	1.3447	1.0886		2.1700	1.4517	3.4480	2.4974	2.7697	3.8830	3.8830	3.1247	2.7495	3.2621	3.2621	2.5508
H5	3.8157	2.7414	3.1114	2.1700		1.0886	2.3350	2.0776	3.8206	4.1176	4.1176	3.4942	2.1026	3.5427	3.5427	2.8013
C6	3.4480	2.4974	2.1700	1.4517	1.0886		2.0824	1.3447	2.7495	3.2621	3.2621	2.5508	2.7697	3.8830	3.8830	3.1247
H7	5.5085	4.5798	3.8157	3.4480	2.3350	2.0824		1.0901	3.1075	2.5441	2.5441	2.1903	4.4376	5.7762	5.7762	5.0587
C8	4.5798	3.7394	2.7414	2.4974	2.0776	1.3447	1.0901		2.1706	2.1448	2.1448	1.4944	4.0568	5.2016	5.2016	4.4693
H9	4.4376	4.0568	2.1026	2.7697	3.8206	2.7495	3.1075	2.1706		1.7698	1.7698	1.0926	5.3249	5.9758	5.9758	5.3104
H10	5.7762	5.2016	3.5427	3.8830	4.1176	3.2621	2.5441	2.1448	1.7698		1.7585	1.0981	5.9758	6.7999	7.0236	6.2190
H11	5.7762	5.2016	3.5427	3.8830	4.1176	3.2621	2.5441	2.1448	1.7698	1.7585		1.0981	5.9758	7.0236	6.7999	6.2190
C12	5.0588	4.4693	2.8013	3.1247	3.4942	2.5508	2.1903	1.4944	1.0926	1.0981	1.0981		5.3104	6.2190	6.2190	5.5166
H13	3.1075	2.1706	3.8206	2.7495	2.1026	2.7697	4.4376	4.0568	5.3249	5.9758	5.9758	5.3104		1.7698	1.7698	1.0926
H14	2.5441	2.1448	4.1176	3.2621	3.5427	3.8830	5.7762	5.2016	5.9758	6.7999	7.0236	6.2190	1.7698		1.7585	1.0981
H15	2.5441	2.1448	4.1176	3.2621	3.5427	3.8830	5.7762	5.2016	5.9758	7.0236	6.7999	6.2190	1.7698	1.7585		1.0981
C16	2.1903	1.4944	3.4942	2.5508	2.8013	3.1247	5.0587	4.4693	5.3104	6.2190	6.2190	5.5166	1.0926	1.0981	1.0981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.196	H1	C2	C16	114.970
C2	C4	H3	116.877	C2	C4	C6	126.492
C2	C16	H13	113.156	C2	C16	H14	110.717
C2	C16	H15	110.717	H3	C4	C6	116.631
C4	C2	C16	127.834	C4	C6	H5	116.631
C4	C6	C8	126.492	H5	C6	C8	116.877
C6	C8	H7	117.196	C6	C8	C12	127.835
H7	C8	C12	114.969	C8	C12	H9	113.156
C8	C12	H10	110.716	C8	C12	H11	110.716
H9	C12	H10	107.780	H9	C12	H11	107.780
H10	C12	H11	106.402	H13	C16	H14	107.779
H13	C16	H15	107.779	H14	C16	H15	106.402

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

using model chemistry: PBE1PBE/6-31G*

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	0.159
2	C	-0.153
3	H	0.154
4	C	-0.150
5	H	0.154
6	C	-0.150
7	H	0.159
8	C	-0.153
9	H	0.184
10	H	0.186
11	H	0.186
12	C	-0.567
13	H	0.184
14	H	0.186
15	H	0.186
16	C	-0.567

	x	y	z
x	13.859	-4.277	0.000
y	-4.277	11.767	0.000
z	0.000	0.000	5.308

<r²>	245.953
(<r²>)^1/2	15.683

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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