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	hartrees
Energy at 0K	-232.906041
Energy at 298.15K	-232.915867
Nuclear repulsion energy	213.751377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3036	80.26
2	A'	3353	3028	0.00
3	A'	3318	2996	0.00
4	A'	3315	2993	42.10
5	A'	3287	2968	23.43
6	A'	3284	2965	0.00
7	A'	3180	2871	0.00
8	A'	3179	2870	98.64
9	A'	1908	1723	0.00
10	A'	1832	1654	8.49
11	A'	1651	1490	0.00
12	A'	1649	1489	19.77
13	A'	1622	1464	0.00
14	A'	1593	1438	10.71
15	A'	1586	1432	0.00
16	A'	1540	1391	9.08
17	A'	1451	1310	0.00
18	A'	1411	1274	0.67
19	A'	1290	1164	0.00
20	A'	1205	1088	2.48
21	A'	1103	996	0.00
22	A'	1003	906	22.97
23	A'	977	882	0.00
24	A'	698	630	0.00
25	A'	580	523	17.19
26	A'	297	268	0.00
27	A'	205	185	0.29
28	A"	3225	2912	70.42
29	A"	3225	2912	0.00
30	A"	1644	1484	17.32
31	A"	1644	1484	0.00
32	A"	1210	1092	0.00
33	A"	1207	1090	1.62
34	A"	1157	1045	2.46
35	A"	1141	1030	0.00
36	A"	911	823	0.00
37	A"	793	716	93.63
38	A"	530	479	0.00
39	A"	352	317	0.03
40	A"	110	99	0.00
41	A"	102	92	0.59
42	A"	54	49	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.894	-2.591	0.000
C2	1.069	-1.528	0.000
H3	-0.962	-1.210	0.000
C4	0.000	-0.732	0.000
H5	0.962	1.210	0.000
C6	0.000	0.732	0.000
H7	-0.894	2.591	0.000
C8	-1.069	1.528	0.000
H9	-2.673	0.068	0.000
H10	-3.023	1.544	0.873
H11	-3.023	1.544	-0.873
C12	-2.519	1.137	0.000
H13	2.673	-0.068	0.000
H14	3.023	-1.544	0.873
H15	3.023	-1.544	-0.873
C16	2.519	-1.137	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0769	2.3133	2.0621	3.8009	3.4407	5.4807	4.5622	4.4486	5.7614	5.7614	5.0544	3.0871	2.5280	2.5280	2.1804
C2	1.0769		2.0560	1.3326	2.7398	2.5001	4.5622	3.7295	4.0682	5.1903	5.1903	4.4699	2.1692	2.1400	2.1400	1.5021
H3	2.3133	2.0560		1.0743	3.0916	2.1672	3.8009	2.7398	2.1354	3.5481	3.5481	2.8167	3.8105	4.0932	4.0932	3.4824
C4	2.0621	1.3326	1.0743		2.1672	1.4642	3.4407	2.5001	2.7903	3.8831	3.8831	3.1373	2.7544	3.2493	3.2493	2.5517
H5	3.8009	2.7398	3.0916	2.1672		1.0743	2.3133	2.0560	3.8106	4.0933	4.0933	3.4824	2.1352	3.5480	3.5480	2.8166
C6	3.4407	2.5001	2.1672	1.4642	1.0743		2.0621	1.3326	2.7544	3.2493	3.2493	2.5517	2.7903	3.8831	3.8831	3.1372
H7	5.4807	4.5622	3.8009	3.4407	2.3133	2.0621		1.0769	3.0871	2.5280	2.5280	2.1804	4.4485	5.7613	5.7613	5.0543
C8	4.5622	3.7295	2.7398	2.5001	2.0560	1.3326	1.0769		2.1692	2.1400	2.1400	1.5021	4.0681	5.1903	5.1903	4.4699
H9	4.4486	4.0682	2.1354	2.7903	3.8106	2.7544	3.0871	2.1692		1.7498	1.7498	1.0805	5.3480	5.9836	5.9836	5.3306
H10	5.7614	5.1903	3.5481	3.8831	4.0933	3.2493	2.5280	2.1400	1.7498		1.7453	1.0863	5.9836	6.7885	7.0092	6.2182
H11	5.7614	5.1903	3.5481	3.8831	4.0933	3.2493	2.5280	2.1400	1.7498	1.7453		1.0863	5.9836	7.0092	6.7885	6.2182
C12	5.0544	4.4699	2.8167	3.1373	3.4824	2.5517	2.1804	1.5021	1.0805	1.0863	1.0863		5.3305	6.2182	6.2182	5.5284
H13	3.0871	2.1692	3.8105	2.7544	2.1352	2.7903	4.4485	4.0681	5.3480	5.9836	5.9836	5.3305		1.7498	1.7498	1.0805
H14	2.5280	2.1400	4.0932	3.2493	3.5480	3.8831	5.7613	5.1903	5.9836	6.7885	7.0092	6.2182	1.7498		1.7453	1.0863
H15	2.5280	2.1400	4.0932	3.2493	3.5480	3.8831	5.7613	5.1903	5.9836	7.0092	6.7885	6.2182	1.7498	1.7453		1.0863
C16	2.1804	1.5021	3.4824	2.5517	2.8166	3.1372	5.0543	4.4699	5.3306	6.2182	6.2182	5.5284	1.0805	1.0863	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.306	H1	C2	C16	114.433
C2	C4	H3	116.933	C2	C4	C6	126.669
C2	C16	H13	113.252	C2	C16	H14	110.512
C2	C16	H15	110.512	H3	C4	C6	116.398
C4	C2	C16	128.261	C4	C6	H5	116.397
C4	C6	C8	126.670	H5	C6	C8	116.933
C6	C8	H7	117.305	C6	C8	C12	128.263
H7	C8	C12	114.432	C8	C12	H9	113.253
C8	C12	H10	110.511	C8	C12	H11	110.511
H9	C12	H10	107.707	H9	C12	H11	107.707
H10	C12	H11	106.893	H13	C16	H14	107.707
H13	C16	H15	107.707	H14	C16	H15	106.893

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

using model chemistry: HF/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	CHELPG
1	H	0.165	0.111
2	C	-0.174	-0.262
3	H	0.176	0.125
4	C	-0.173	-0.117
5	H	0.176	0.125
6	C	-0.173	-0.117
7	H	0.165	0.111
8	C	-0.174	-0.262
9	H	0.164	-0.044
10	H	0.167	-0.043
11	H	0.167	-0.043
12	C	-0.492	0.275
13	H	0.164	-0.044
14	H	0.167	-0.043
15	H	0.167	-0.043
16	C	-0.492	0.275

	x	y	z
x	13.413	-4.454	0.000
y	-4.454	11.273	0.000
z	0.000	0.000	4.986

<r²>	246.656
(<r²>)^1/2	15.705

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

using model chemistry: HF/6-31G

States and conformations

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