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	hartrees
Energy at 0K	-234.288923
Energy at 298.15K	-234.298222
Nuclear repulsion energy	211.909610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3055	77.28
2	A'	3100	3049	0.00
3	A'	3086	3035	0.00
4	A'	3082	3031	31.54
5	A'	3071	3021	2.32
6	A'	3066	3015	0.00
7	A'	2967	2918	0.00
8	A'	2967	2918	68.08
9	A'	1678	1651	0.00
10	A'	1637	1610	14.18
11	A'	1472	1447	0.00
12	A'	1468	1443	20.92
13	A'	1444	1420	0.00
14	A'	1397	1374	8.77
15	A'	1385	1362	0.00
16	A'	1344	1322	8.61
17	A'	1280	1259	0.00
18	A'	1243	1223	0.71
19	A'	1154	1135	0.00
20	A'	1067	1050	0.58
21	A'	996	980	0.00
22	A'	919	904	41.95
23	A'	912	897	0.00
24	A'	625	615	0.00
25	A'	511	503	17.35
26	A'	267	262	0.00
27	A'	181	178	0.19
28	A"	3014	2964	39.67
29	A"	3014	2964	0.00
30	A"	1461	1437	0.00
31	A"	1460	1436	13.29
32	A"	1027	1010	0.00
33	A"	1027	1010	0.22
34	A"	981	964	0.62
35	A"	940	924	0.00
36	A"	785	772	0.00
37	A"	685	674	55.42
38	A"	452	445	0.00
39	A"	306	301	0.01
40	A"	133	131	0.00
41	A"	124	122	0.69
42	A"	68	67	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.574	2.284	0.000
C2	0.594	1.788	0.000
H3	1.562	-0.070	0.000
C4	0.586	0.430	0.000
H5	-1.562	0.070	0.000
C6	-0.586	-0.430	0.000
H7	-1.574	-2.284	0.000
C8	-0.594	-1.788	0.000
H9	1.552	-2.188	0.000
H10	0.565	-3.380	0.885
H11	0.565	-3.380	-0.885
C12	0.586	-2.715	0.000
H13	-1.552	2.188	0.000
H14	-0.565	3.380	0.885
H15	-0.565	3.380	-0.885
C16	-0.586	2.715	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0984	2.3543	2.1011	3.8390	3.4685	5.5478	4.6133	4.4715	5.8206	5.8206	5.0960	3.1281	2.5614	2.5614	2.2030
C2	1.0984		2.0956	1.3583	2.7569	2.5122	4.6133	3.7683	4.0895	5.2432	5.2432	4.5035	2.1834	2.1588	2.1588	1.5009
H3	2.3543	2.0956		1.0971	3.1279	2.1782	3.8390	2.7569	2.1172	3.5679	3.5679	2.8194	3.8471	4.1489	4.1489	3.5180
C4	2.1011	1.3583	1.0971		2.1782	1.4533	3.4685	2.5122	2.7901	3.9111	3.9111	3.1452	2.7681	3.2880	3.2880	2.5686
H5	3.8390	2.7569	3.1279	2.1782		1.0971	2.3543	2.0956	3.8471	4.1489	4.1489	3.5180	2.1172	3.5679	3.5679	2.8194
C6	3.4685	2.5122	2.1782	1.4533	1.0971		2.1011	1.3583	2.7681	3.2880	3.2880	2.5686	2.7901	3.9111	3.9111	3.1452
H7	5.5478	4.6133	3.8390	3.4685	2.3543	2.1011		1.0984	3.1281	2.5614	2.5614	2.2030	4.4715	5.8206	5.8206	5.0960
C8	4.6133	3.7683	2.7569	2.5122	2.0956	1.3583	1.0984		2.1834	2.1588	2.1588	1.5009	4.0895	5.2432	5.2432	4.5035
H9	4.4715	4.0895	2.1172	2.7901	3.8471	2.7681	3.1281	2.1834		1.7831	1.7831	1.1011	5.3649	6.0219	6.0219	5.3491
H10	5.8206	5.2432	3.5679	3.9111	4.1489	3.2880	2.5614	2.1588	1.7831		1.7698	1.1068	6.0219	6.8535	7.0783	6.2658
H11	5.8206	5.2432	3.5679	3.9111	4.1489	3.2880	2.5614	2.1588	1.7831	1.7698		1.1068	6.0219	7.0783	6.8535	6.2658
C12	5.0960	4.5035	2.8194	3.1452	3.5180	2.5686	2.2030	1.5009	1.1011	1.1068	1.1068		5.3491	6.2658	6.2658	5.5559
H13	3.1281	2.1834	3.8471	2.7681	2.1172	2.7901	4.4715	4.0895	5.3649	6.0219	6.0219	5.3491		1.7831	1.7831	1.1011
H14	2.5614	2.1588	4.1489	3.2880	3.5679	3.9111	5.8206	5.2432	6.0219	6.8535	7.0783	6.2658	1.7831		1.7698	1.1068
H15	2.5614	2.1588	4.1489	3.2880	3.5679	3.9111	5.8206	5.2432	6.0219	7.0783	6.8535	6.2658	1.7831	1.7698		1.1068
C16	2.2030	1.5009	3.5180	2.5686	2.8194	3.1452	5.0960	4.5035	5.3491	6.2658	6.2658	5.5559	1.1011	1.1068	1.1068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.179	H1	C2	C16	115.007
C2	C4	H3	116.779	C2	C4	C6	126.604
C2	C16	H13	113.196	C2	C16	H14	110.855
C2	C16	H15	110.855	H3	C4	C6	116.617
C4	C2	C16	127.815	C4	C6	H5	116.617
C4	C6	C8	126.604	H5	C6	C8	116.779
C6	C8	H7	117.179	C6	C8	C12	127.815
H7	C8	C12	115.007	C8	C12	H9	113.196
C8	C12	H10	110.855	C8	C12	H11	110.855
H9	C12	H10	107.723	H9	C12	H11	107.723
H10	C12	H11	106.171	H13	C16	H14	107.723
H13	C16	H15	107.723	H14	C16	H15	106.171

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

using model chemistry: PBEPBEultrafine/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	0.133
2	C	-0.123
3	H	0.125
4	C	-0.119
5	H	0.125
6	C	-0.119
7	H	0.133
8	C	-0.123
9	H	0.171
10	H	0.172
11	H	0.172
12	C	-0.532
13	H	0.171
14	H	0.172
15	H	0.172
16	C	-0.532

	x	y	z
x	8.775	0.310	0.000
y	0.310	17.976	0.000
z	0.000	0.000	5.398

<r²>	249.220
(<r²>)^1/2	15.787

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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