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	hartrees
Energy at 0K	-232.992730
Energy at 298.15K	-233.002490
HF Energy	-232.992730
Nuclear repulsion energy	213.740828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3030	69.93
2	A'	3366	3024	0.00
3	A'	3328	2990	0.00
4	A'	3325	2988	51.01
5	A'	3299	2965	27.30
6	A'	3296	2962	0.00
7	A'	3197	2873	0.00
8	A'	3197	2872	95.73
9	A'	1913	1719	0.00
10	A'	1839	1652	9.89
11	A'	1638	1471	0.00
12	A'	1635	1469	12.87
13	A'	1608	1444	0.00
14	A'	1577	1417	3.86
15	A'	1563	1404	0.00
16	A'	1506	1353	17.75
17	A'	1423	1278	0.00
18	A'	1384	1244	0.62
19	A'	1271	1142	0.00
20	A'	1184	1064	0.76
21	A'	1081	971	0.00
22	A'	990	889	20.29
23	A'	970	872	0.00
24	A'	679	610	0.00
25	A'	560	503	16.91
26	A'	291	262	0.00
27	A'	201	180	0.32
28	A"	3238	2909	75.28
29	A"	3238	2909	0.00
30	A"	1629	1464	0.00
31	A"	1629	1463	9.88
32	A"	1178	1059	0.00
33	A"	1177	1057	3.43
34	A"	1133	1018	2.30
35	A"	1108	995	0.00
36	A"	892	801	0.00
37	A"	772	693	64.42
38	A"	516	464	0.00
39	A"	346	311	0.02
40	A"	125	113	0.00
41	A"	116	104	0.45
42	A"	53	48	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	-0.884	2.591	0.000
C2	-1.065	1.527	0.000
H3	0.963	1.214	0.000
C4	0.000	0.734	0.000
H5	-0.963	-1.214	0.000
C6	-0.000	-0.734	0.000
H7	0.884	-2.591	0.000
C8	1.065	-1.527	0.000
H9	2.678	-0.074	0.000
H10	3.018	-1.556	0.873
H11	3.018	-1.556	-0.873
C12	2.518	-1.144	0.000
H13	-2.678	0.074	0.000
H14	-3.018	1.556	0.873
H15	-3.018	1.556	-0.873
C16	-2.518	1.144	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0784	2.3035	2.0561	3.8052	3.4404	5.4746	4.5558	4.4488	5.7603	5.7603	5.0520	3.0905	2.5273	2.5273	2.1826
C2	1.0784		2.0514	1.3276	2.7431	2.4998	4.5558	3.7237	4.0712	5.1901	5.1901	4.4692	2.1715	2.1398	2.1398	1.5034
H3	2.3035	2.0514		1.0754	3.0983	2.1729	3.8052	2.7431	2.1453	3.5577	3.5577	2.8247	3.8151	4.0896	4.0896	3.4817
C4	2.0561	1.3276	1.0754		2.1729	1.4686	3.4404	2.4998	2.7977	3.8879	3.8879	3.1416	2.7584	3.2474	3.2474	2.5514
H5	3.8052	2.7431	3.0983	2.1729		1.0754	2.3035	2.0514	3.8150	4.0896	4.0896	3.4817	2.1453	3.5578	3.5578	2.8247
C6	3.4404	2.4998	2.1729	1.4686	1.0754		2.0561	1.3276	2.7584	3.2474	3.2474	2.5514	2.7977	3.8879	3.8879	3.1417
H7	5.4746	4.5558	3.8052	3.4404	2.3035	2.0561		1.0784	3.0905	2.5273	2.5273	2.1826	4.4488	5.7604	5.7604	5.0521
C8	4.5558	3.7237	2.7431	2.4998	2.0514	1.3276	1.0784		2.1715	2.1398	2.1398	1.5034	4.0713	5.1901	5.1901	4.4693
H9	4.4488	4.0712	2.1453	2.7977	3.8150	2.7584	3.0905	2.1715		1.7530	1.7530	1.0816	5.3586	5.9889	5.9889	5.3375
H10	5.7603	5.1901	3.5577	3.8879	4.0896	3.2474	2.5273	2.1398	1.7530		1.7465	1.0871	5.9889	6.7908	7.0118	6.2211
H11	5.7603	5.1901	3.5577	3.8879	4.0896	3.2474	2.5273	2.1398	1.7530	1.7465		1.0871	5.9889	7.0118	6.7908	6.2211
C12	5.0520	4.4692	2.8247	3.1416	3.4817	2.5514	2.1826	1.5034	1.0816	1.0871	1.0871		5.3375	6.2211	6.2211	5.5320
H13	3.0905	2.1715	3.8151	2.7584	2.1453	2.7977	4.4488	4.0713	5.3586	5.9889	5.9889	5.3375		1.7530	1.7530	1.0816
H14	2.5273	2.1398	4.0896	3.2474	3.5578	3.8879	5.7604	5.1901	5.9889	6.7908	7.0118	6.2211	1.7530		1.7465	1.0871
H15	2.5273	2.1398	4.0896	3.2474	3.5578	3.8879	5.7604	5.1901	5.9889	7.0118	6.7908	6.2211	1.7530	1.7465		1.0871
C16	2.1826	1.5034	3.4817	2.5514	2.8247	3.1417	5.0521	4.4693	5.3375	6.2211	6.2211	5.5320	1.0816	1.0871	1.0871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.044	H1	C2	C16	114.418
C2	C4	H3	116.840	C2	C4	C6	126.686
C2	C16	H13	113.281	C2	C16	H14	110.352
C2	C16	H15	110.352	H3	C4	C6	116.473
C4	C2	C16	128.538	C4	C6	H5	116.474
C4	C6	C8	126.686	H5	C6	C8	116.840
C6	C8	H7	117.044	C6	C8	C12	128.538
H7	C8	C12	114.418	C8	C12	H9	113.281
C8	C12	H10	110.352	C8	C12	H11	110.352
H9	C12	H10	107.861	H9	C12	H11	107.861
H10	C12	H11	106.886	H13	C16	H14	107.861
H13	C16	H15	107.861	H14	C16	H15	106.885

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
1	H	0.175
2	C	-0.178
3	H	0.183
4	C	-0.186
5	H	0.183
6	C	-0.186
7	H	0.175
8	C	-0.178
9	H	0.173
10	H	0.173
11	H	0.173
12	C	-0.513
13	H	0.173
14	H	0.173
15	H	0.173
16	C	-0.513

	x	y	z
x	13.283	-4.250	0.000
y	-4.250	11.224	0.000
z	0.000	0.000	5.201

<r²>	246.624
(<r²>)^1/2	15.704

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)-)