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	hartrees
Energy at 0K	-234.352279
Energy at 298.15K	-234.361536
Nuclear repulsion energy	212.393014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3060	70.84
2	A'	3082	3054	0.00
3	A'	3067	3039	0.00
4	A'	3065	3037	26.49
5	A'	3052	3025	5.00
6	A'	3047	3019	0.00
7	A'	2954	2927	0.07
8	A'	2954	2927	65.26
9	A'	1660	1645	0.00
10	A'	1621	1606	15.86
11	A'	1442	1429	0.00
12	A'	1436	1423	27.22
13	A'	1423	1410	0.00
14	A'	1370	1357	13.01
15	A'	1355	1343	0.00
16	A'	1326	1314	5.24
17	A'	1262	1250	0.00
18	A'	1226	1215	0.63
19	A'	1139	1129	0.00
20	A'	1054	1044	0.42
21	A'	985	976	0.00
22	A'	909	901	45.56
23	A'	904	895	0.00
24	A'	624	618	0.00
25	A'	509	504	17.43
26	A'	262	260	0.00
27	A'	176	174	0.14
28	A"	2997	2970	29.30
29	A"	2997	2970	9.32
30	A"	1429	1416	0.00
31	A"	1429	1416	15.97
32	A"	1012	1003	0.00
33	A"	1011	1002	1.17
34	A"	976	967	0.84
35	A"	940	931	0.00
36	A"	779	771	0.00
37	A"	681	675	66.39
38	A"	453	449	0.00
39	A"	305	303	0.02
40	A"	120	119	0.00
41	A"	112	111	0.78
42	A"	63	62	0.71

Atom	x (Å)	y (Å)	z (Å)
H1	1.569	2.281	0.000
C2	0.591	1.784	0.000
H3	1.561	-0.067	0.000
C4	0.585	0.430	0.000
H5	-1.561	0.067	0.000
C6	-0.585	-0.430	0.000
H7	-1.569	-2.281	0.000
C8	-0.591	-1.784	0.000
H9	1.553	-2.177	0.000
H10	0.571	-3.369	0.882
H11	0.571	-3.369	-0.882
C12	0.591	-2.706	0.000
H13	-1.553	2.177	0.000
H14	-0.571	3.369	0.882
H15	-0.571	3.369	-0.882
C16	-0.591	2.706	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0964	2.3475	2.0960	3.8334	3.4618	5.5361	4.6031	4.4572	5.8046	5.8046	5.0815	3.1238	2.5574	2.5574	2.2012
C2	1.0964		2.0897	1.3544	2.7533	2.5070	4.6031	3.7593	4.0760	5.2284	5.2284	4.4902	2.1801	2.1541	2.1541	1.4990
H3	2.3475	2.0897		1.0953	3.1245	2.1760	3.8334	2.7533	2.1097	3.5586	3.5586	2.8116	3.8381	4.1385	4.1385	3.5098
C4	2.0960	1.3544	1.0953		2.1760	1.4515	3.4618	2.5070	2.7807	3.9001	3.9001	3.1358	2.7608	3.2790	3.2790	2.5618
H5	3.8334	2.7533	3.1245	2.1760		1.0953	2.3475	2.0897	3.8381	4.1385	4.1385	3.5098	2.1097	3.5586	3.5586	2.8116
C6	3.4618	2.5070	2.1760	1.4515	1.0953		2.0960	1.3544	2.7608	3.2790	3.2790	2.5618	2.7807	3.9001	3.9001	3.1358
H7	5.5361	4.6031	3.8334	3.4618	2.3475	2.0960		1.0964	3.1238	2.5574	2.5574	2.2012	4.4572	5.8046	5.8046	5.0815
C8	4.6031	3.7593	2.7533	2.5070	2.0897	1.3544	1.0964		2.1801	2.1540	2.1540	1.4990	4.0760	5.2284	5.2284	4.4902
H9	4.4572	4.0760	2.1097	2.7807	3.8381	2.7608	3.1238	2.1801		1.7795	1.7795	1.0983	5.3481	6.0037	6.0037	5.3327
H10	5.8046	5.2284	3.5586	3.9001	4.1385	3.2790	2.5574	2.1540	1.7795		1.7649	1.1040	6.0037	6.8340	7.0583	6.2477
H11	5.8046	5.2284	3.5586	3.9001	4.1385	3.2790	2.5574	2.1540	1.7795	1.7649		1.1040	6.0037	7.0583	6.8340	6.2477
C12	5.0815	4.4902	2.8116	3.1358	3.5098	2.5618	2.2012	1.4990	1.0983	1.1040	1.1040		5.3327	6.2477	6.2477	5.5394
H13	3.1238	2.1801	3.8381	2.7608	2.1097	2.7807	4.4572	4.0760	5.3481	6.0037	6.0037	5.3327		1.7795	1.7795	1.0983
H14	2.5574	2.1541	4.1385	3.2790	3.5586	3.9001	5.8046	5.2284	6.0037	6.8340	7.0583	6.2477	1.7795		1.7649	1.1040
H15	2.5574	2.1541	4.1385	3.2790	3.5586	3.9001	5.8046	5.2284	6.0037	7.0583	6.8340	6.2477	1.7795	1.7649		1.1040
C16	2.2012	1.4990	3.5098	2.5618	2.8116	3.1358	5.0815	4.4902	5.3327	6.2477	6.2477	5.5394	1.0983	1.1040	1.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.191	H1	C2	C16	115.141
C2	C4	H3	116.698	C2	C4	C6	126.599
C2	C16	H13	113.246	C2	C16	H14	110.775
C2	C16	H15	110.775	H3	C4	C6	116.703
C4	C2	C16	127.667	C4	C6	H5	116.703
C4	C6	C8	126.599	H5	C6	C8	116.698
C6	C8	H7	117.191	C6	C8	C12	127.668
H7	C8	C12	115.141	C8	C12	H9	113.246
C8	C12	H10	110.774	C8	C12	H11	110.774
H9	C12	H10	107.802	H9	C12	H11	107.802
H10	C12	H11	106.128	H13	C16	H14	107.801
H13	C16	H15	107.801	H14	C16	H15	106.127

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

using model chemistry: PBEPBE/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
1	H	0.102
2	C	-0.158
3	H	0.091
4	C	-0.101
5	H	0.091
6	C	-0.101
7	H	0.102
8	C	-0.158
9	H	0.119
10	H	0.133
11	H	0.133
12	C	-0.318
13	H	0.119
14	H	0.133
15	H	0.133
16	C	-0.318

	x	y	z
x	9.480	0.206	0.000
y	0.206	18.973	0.000
z	0.000	0.000	6.399

<r²>	248.479
(<r²>)^1/2	15.763

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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