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	hartrees
Energy at 0K	-234.557738
Energy at 298.15K	-234.567181
Nuclear repulsion energy	213.363538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3057	59.69
2	A'	3173	3050	0.00
3	A'	3155	3033	0.00
4	A'	3152	3030	27.85
5	A'	3139	3018	4.09
6	A'	3135	3014	0.00
7	A'	3030	2913	0.00
8	A'	3030	2913	61.30
9	A'	1731	1664	0.00
10	A'	1685	1620	14.70
11	A'	1484	1426	0.00
12	A'	1480	1423	19.48
13	A'	1463	1407	0.00
14	A'	1413	1358	8.13
15	A'	1398	1344	0.00
16	A'	1365	1312	8.31
17	A'	1301	1251	0.00
18	A'	1262	1214	0.51
19	A'	1170	1125	0.00
20	A'	1082	1041	0.27
21	A'	1008	969	0.00
22	A'	933	897	38.56
23	A'	923	888	0.00
24	A'	637	613	0.00
25	A'	519	499	17.15
26	A'	269	258	0.00
27	A'	181	174	0.18
28	A"	3081	2962	34.16
29	A"	3081	2962	0.01
30	A"	1471	1415	0.00
31	A"	1471	1414	10.81
32	A"	1051	1010	0.00
33	A"	1049	1008	0.82
34	A"	1022	982	0.61
35	A"	986	948	0.00
36	A"	814	783	0.00
37	A"	707	679	48.55
38	A"	471	453	0.00
39	A"	319	307	0.00
40	A"	133	127	0.00
41	A"	122	117	0.60
42	A"	65	62	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	-0.896	2.602	0.000
C2	-1.076	1.528	0.000
H3	0.973	1.210	0.000
C4	0.000	0.725	0.000
H5	-0.973	-1.210	0.000
C6	0.000	-0.725	0.000
H7	0.896	-2.602	0.000
C8	1.076	-1.528	0.000
H9	2.670	-0.053	0.000
H10	3.033	-1.545	0.878
H11	3.033	-1.545	-0.878
C12	2.518	-1.134	0.000
H13	-2.670	0.053	0.000
H14	-3.033	1.546	0.878
H15	-3.033	1.546	-0.878
C16	-2.518	1.134	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0893	2.3303	2.0801	3.8136	3.4458	5.5044	4.5770	4.4459	5.7800	5.7800	5.0614	3.1058	2.5406	2.5406	2.1881
C2	1.0893		2.0739	1.3428	2.7405	2.4969	4.5770	3.7380	4.0662	5.2058	5.2058	4.4731	2.1716	2.1446	2.1446	1.4949
H3	2.3303	2.0739		1.0876	3.1064	2.1664	3.8136	2.7405	2.1156	3.5507	3.5507	2.8080	3.8226	4.1147	4.1147	3.4924
C4	2.0801	1.3428	1.0876		2.1664	1.4500	3.4458	2.4969	2.7811	3.8889	3.8889	3.1303	2.7532	3.2621	3.2621	2.5514
H5	3.8136	2.7405	3.1064	2.1664		1.0876	2.3303	2.0739	3.8226	4.1147	4.1147	3.4924	2.1156	3.5507	3.5507	2.8080
C6	3.4458	2.4969	2.1664	1.4500	1.0876		2.0801	1.3428	2.7532	3.2621	3.2621	2.5514	2.7811	3.8889	3.8889	3.1303
H7	5.5044	4.5770	3.8136	3.4458	2.3303	2.0801		1.0893	3.1058	2.5406	2.5406	2.1881	4.4459	5.7800	5.7800	5.0614
C8	4.5770	3.7380	2.7405	2.4969	2.0739	1.3428	1.0893		2.1716	2.1446	2.1446	1.4949	4.0662	5.2058	5.2058	4.4731
H9	4.4459	4.0662	2.1156	2.7811	3.8226	2.7532	3.1058	2.1716		1.7690	1.7690	1.0917	5.3410	5.9873	5.9873	5.3225
H10	5.7800	5.2058	3.5507	3.8889	4.1147	3.2621	2.5406	2.1446	1.7690		1.7560	1.0975	5.9873	6.8076	7.0305	6.2263
H11	5.7800	5.2058	3.5507	3.8889	4.1147	3.2621	2.5406	2.1446	1.7690	1.7560		1.0975	5.9873	7.0305	6.8076	6.2263
C12	5.0614	4.4731	2.8080	3.1303	3.4924	2.5514	2.1881	1.4949	1.0917	1.0975	1.0975		5.3225	6.2263	6.2263	5.5240
H13	3.1058	2.1716	3.8226	2.7532	2.1156	2.7811	4.4459	4.0662	5.3410	5.9873	5.9873	5.3225		1.7690	1.7690	1.0917
H14	2.5406	2.1446	4.1147	3.2621	3.5507	3.8889	5.7800	5.2058	5.9873	6.8076	7.0305	6.2263	1.7690		1.7560	1.0975
H15	2.5406	2.1446	4.1147	3.2621	3.5507	3.8889	5.7800	5.2058	5.9873	7.0305	6.8076	6.2263	1.7690	1.7560		1.0975
C16	2.1881	1.4949	3.4924	2.5514	2.8080	3.1303	5.0614	4.4731	5.3225	6.2263	6.2263	5.5240	1.0917	1.0975	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.198	H1	C2	C16	114.806
C2	C4	H3	116.759	C2	C4	C6	126.733
C2	C16	H13	113.258	C2	C16	H14	110.700
C2	C16	H15	110.700	H3	C4	C6	116.509
C4	C2	C16	127.996	C4	C6	H5	116.509
C4	C6	C8	126.733	H5	C6	C8	116.759
C6	C8	H7	117.198	C6	C8	C12	127.996
H7	C8	C12	114.806	C8	C12	H9	113.258
C8	C12	H10	110.700	C8	C12	H11	110.700
H9	C12	H10	107.811	H9	C12	H11	107.811
H10	C12	H11	106.255	H13	C16	H14	107.811
H13	C16	H15	107.811	H14	C16	H15	106.255

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.114
2	C	-0.082
3	H	0.107
4	C	-0.095
5	H	0.107
6	C	-0.095
7	H	0.114
8	C	-0.082
9	H	0.148
10	H	0.152
11	H	0.152
12	C	-0.497
13	H	0.148
14	H	0.152
15	H	0.152
16	C	-0.497

	x	y	z
x	14.321	-4.257	0.000
y	-4.257	12.134	0.000
z	0.000	0.000	5.937

<r²>	246.222
(<r²>)^1/2	15.691

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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