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	hartrees
Energy at 0K	-234.480114
Energy at 298.15K	-234.489555
HF Energy	-234.151363
Nuclear repulsion energy	213.791040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3064	48.65
2	A'	3186	3057	0.00
3	A'	3163	3034	0.00
4	A'	3159	3031	29.83
5	A'	3144	3016	8.35
6	A'	3140	3012	0.00
7	A'	3043	2920	0.00
8	A'	3043	2920	60.47
9	A'	1714	1645	0.00
10	A'	1665	1597	12.75
11	A'	1504	1443	0.00
12	A'	1500	1439	21.55
13	A'	1480	1420	0.00
14	A'	1434	1375	8.29
15	A'	1420	1362	0.00
16	A'	1385	1329	6.33
17	A'	1308	1255	0.00
18	A'	1274	1223	0.28
19	A'	1181	1133	0.00
20	A'	1094	1050	0.51
21	A'	1014	972	0.00
22	A'	933	895	33.67
23	A'	923	885	0.00
24	A'	639	613	0.00
25	A'	525	503	15.08
26	A'	273	262	0.00
27	A'	186	178	0.13
28	A"	3087	2962	0.01
29	A"	3087	2962	36.22
30	A"	1495	1434	0.00
31	A"	1495	1434	11.73
32	A"	1067	1023	0.00
33	A"	1066	1022	2.80
34	A"	1020	979	1.13
35	A"	988	948	0.00
36	A"	811	778	0.00
37	A"	708	679	61.46
38	A"	473	454	0.00
39	A"	318	305	0.07
40	A"	116	111	0.00
41	A"	105	101	0.61
42	A"	61	59	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	1.550	2.265	0.000
C2	0.586	1.770	0.000
H3	1.551	-0.062	0.000
C4	0.586	0.428	0.000
H5	-1.551	0.062	0.000
C6	-0.586	-0.428	0.000
H7	-1.550	-2.265	0.000
C8	-0.586	-1.770	0.000
H9	1.547	-2.147	0.000
H10	0.582	-3.333	0.875
H11	0.582	-3.333	-0.875
C12	0.600	-2.680	0.000
H13	-1.547	2.147	0.000
H14	-0.582	3.333	0.875
H15	-0.582	3.333	-0.875
C16	-0.600	2.680	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0838	2.3267	2.0745	3.8036	3.4372	5.4890	4.5650	4.4121	5.7479	5.7479	5.0360	3.0984	2.5395	2.5395	2.1893
C2	1.0838		2.0699	1.3414	2.7353	2.4906	4.5650	3.7281	4.0327	5.1768	5.1768	4.4501	2.1654	2.1384	2.1384	1.4951
H3	2.3267	2.0699		1.0822	3.1037	2.1676	3.8036	2.7353	2.0854	3.5221	3.5221	2.7862	3.8039	4.1030	4.1030	3.4848
C4	2.0745	1.3414	1.0822		2.1676	1.4511	3.4372	2.4906	2.7486	3.8615	3.8615	3.1088	2.7386	3.2504	3.2504	2.5452
H5	3.8036	2.7353	3.1037	2.1676		1.0822	2.3267	2.0699	3.8039	4.1030	4.1030	3.4848	2.0854	3.5221	3.5221	2.7862
C6	3.4372	2.4906	2.1676	1.4511	1.0822		2.0745	1.3414	2.7386	3.2504	3.2504	2.5452	2.7486	3.8615	3.8615	3.1088
H7	5.4890	4.5650	3.8036	3.4372	2.3267	2.0745		1.0838	3.0984	2.5395	2.5395	2.1893	4.4121	5.7479	5.7479	5.0360
C8	4.5650	3.7281	2.7353	2.4906	2.0699	1.3414	1.0838		2.1654	2.1384	2.1384	1.4951	4.0327	5.1768	5.1768	4.4501
H9	4.4121	4.0327	2.0854	2.7486	3.8039	2.7386	3.0984	2.1654		1.7614	1.7614	1.0866	5.2919	5.9433	5.9433	5.2831
H10	5.7479	5.1768	3.5221	3.8615	4.1030	3.2504	2.5395	2.1384	1.7614		1.7506	1.0917	5.9433	6.7662	6.9890	6.1904
H11	5.7479	5.1768	3.5221	3.8615	4.1030	3.2504	2.5395	2.1384	1.7614	1.7506		1.0917	5.9433	6.9890	6.7662	6.1904
C12	5.0360	4.4501	2.7862	3.1088	3.4848	2.5452	2.1893	1.4951	1.0866	1.0917	1.0917		5.2831	6.1904	6.1904	5.4936
H13	3.0984	2.1654	3.8039	2.7386	2.0854	2.7486	4.4121	4.0327	5.2919	5.9433	5.9433	5.2831		1.7614	1.7614	1.0866
H14	2.5395	2.1384	4.1030	3.2504	3.5221	3.8615	5.7479	5.1768	5.9433	6.7662	6.9890	6.1904	1.7614		1.7506	1.0917
H15	2.5395	2.1384	4.1030	3.2504	3.5221	3.8615	5.7479	5.1768	5.9433	6.9890	6.7662	6.1904	1.7614	1.7506		1.0917
C16	2.1893	1.4951	3.4848	2.5452	2.7862	3.1088	5.0360	4.4501	5.2831	6.1904	6.1904	5.4936	1.0866	1.0917	1.0917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.210	H1	C2	C16	115.259
C2	C4	H3	116.911	C2	C4	C6	126.176
C2	C16	H13	113.059	C2	C16	H14	110.540
C2	C16	H15	110.540	H3	C4	C6	116.913
C4	C2	C16	127.531	C4	C6	H5	116.913
C4	C6	C8	126.176	H5	C6	C8	116.911
C6	C8	H7	117.210	C6	C8	C12	127.531
H7	C8	C12	115.259	C8	C12	H9	113.059
C8	C12	H10	110.540	C8	C12	H11	110.540
H9	C12	H10	107.923	H9	C12	H11	107.923
H10	C12	H11	106.596	H13	C16	H14	107.923
H13	C16	H15	107.923	H14	C16	H15	106.596

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.121
2	C	-0.145
3	H	0.125
4	C	-0.119
5	H	0.125
6	C	-0.119
7	H	0.121
8	C	-0.145
9	H	0.095
10	H	0.102
11	H	0.102
12	C	-0.280
13	H	0.095
14	H	0.102
15	H	0.102
16	C	-0.280

	x	y	z
x	11.437	3.604	0.000
y	3.604	16.098	0.000
z	0.000	0.000	6.937

<r²>	245.561
(<r²>)^1/2	15.670

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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