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	hartrees
Energy at 0K	-234.646833
Energy at 298.15K	-234.656302
Nuclear repulsion energy	213.071019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3059	61.58
2	A'	3162	3051	0.00
3	A'	3142	3032	0.00
4	A'	3138	3029	29.00
5	A'	3123	3014	9.13
6	A'	3119	3010	0.00
7	A'	3020	2914	0.00
8	A'	3020	2914	65.92
9	A'	1722	1661	0.00
10	A'	1677	1618	13.70
11	A'	1491	1439	0.00
12	A'	1488	1436	16.30
13	A'	1468	1417	0.00
14	A'	1421	1371	5.40
15	A'	1409	1359	0.00
16	A'	1376	1327	10.50
17	A'	1307	1262	0.00
18	A'	1270	1225	0.34
19	A'	1171	1130	0.00
20	A'	1085	1047	0.57
21	A'	1008	973	0.00
22	A'	928	895	34.78
23	A'	914	882	0.00
24	A'	639	617	0.00
25	A'	522	504	15.77
26	A'	271	262	0.00
27	A'	184	177	0.18
28	A"	3060	2953	41.06
29	A"	3060	2953	0.01
30	A"	1479	1428	0.00
31	A"	1479	1427	8.97
32	A"	1058	1021	0.00
33	A"	1057	1020	1.06
34	A"	1026	990	0.56
35	A"	990	955	0.00
36	A"	818	789	0.00
37	A"	711	686	42.51
38	A"	473	456	0.00
39	A"	322	310	0.00
40	A"	133	128	0.00
41	A"	123	118	0.50
42	A"	66	64	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	-0.894	2.605	0.000
C2	-1.075	1.532	0.000
H3	0.974	1.209	0.000
C4	0.000	0.726	0.000
H5	-0.974	-1.209	0.000
C6	0.000	-0.726	0.000
H7	0.894	-2.605	0.000
C8	1.075	-1.532	0.000
H9	2.676	-0.060	0.000
H10	3.036	-1.553	0.878
H11	3.036	-1.553	-0.878
C12	2.522	-1.141	0.000
H13	-2.676	0.060	0.000
H14	-3.036	1.553	0.878
H15	-3.036	1.553	-0.878
C16	-2.522	1.141	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0887	2.3319	2.0806	3.8152	3.4494	5.5086	4.5814	4.4554	5.7884	5.7884	5.0698	3.1072	2.5429	2.5429	2.1901
C2	1.0887		2.0739	1.3430	2.7427	2.5008	4.5814	3.7422	4.0749	5.2138	5.2138	4.4812	2.1751	2.1489	2.1489	1.4995
H3	2.3319	2.0739		1.0869	3.1052	2.1668	3.8152	2.7427	2.1236	3.5570	3.5570	2.8142	3.8269	4.1192	4.1192	3.4970
C4	2.0806	1.3430	1.0869		2.1668	1.4529	3.4494	2.5008	2.7896	3.8966	3.8966	3.1383	2.7582	3.2667	3.2667	2.5563
H5	3.8152	2.7427	3.1052	2.1668		1.0869	2.3319	2.0739	3.8269	4.1192	4.1192	3.4970	2.1236	3.5570	3.5570	2.8142
C6	3.4494	2.5008	2.1668	1.4529	1.0869		2.0806	1.3430	2.7582	3.2667	3.2667	2.5563	2.7896	3.8966	3.8966	3.1383
H7	5.5086	4.5814	3.8152	3.4494	2.3319	2.0806		1.0887	3.1072	2.5429	2.5429	2.1901	4.4555	5.7884	5.7884	5.0698
C8	4.5814	3.7422	2.7427	2.5008	2.0739	1.3430	1.0887		2.1751	2.1489	2.1489	1.4995	4.0749	5.2138	5.2138	4.4812
H9	4.4554	4.0749	2.1236	2.7896	3.8269	2.7582	3.1072	2.1751		1.7689	1.7689	1.0916	5.3542	6.0004	6.0004	5.3357
H10	5.7884	5.2138	3.5570	3.8966	4.1192	3.2667	2.5429	2.1489	1.7689		1.7562	1.0976	6.0004	6.8202	7.0427	6.2388
H11	5.7884	5.2138	3.5570	3.8966	4.1192	3.2667	2.5429	2.1489	1.7689	1.7562		1.0976	6.0004	7.0427	6.8202	6.2388
C12	5.0698	4.4812	2.8142	3.1383	3.4970	2.5563	2.1901	1.4995	1.0916	1.0976	1.0976		5.3357	6.2388	6.2388	5.5367
H13	3.1072	2.1751	3.8269	2.7582	2.1236	2.7896	4.4555	4.0749	5.3542	6.0004	6.0004	5.3357		1.7689	1.7689	1.0916
H14	2.5429	2.1489	4.1192	3.2667	3.5570	3.8966	5.7884	5.2138	6.0004	6.8202	7.0427	6.2388	1.7689		1.7562	1.0976
H15	2.5429	2.1489	4.1192	3.2667	3.5570	3.8966	5.7884	5.2138	6.0004	7.0427	6.8202	6.2388	1.7689	1.7562		1.0976
C16	2.1901	1.4995	3.4970	2.5563	2.8142	3.1383	5.0698	4.4812	5.3357	6.2388	6.2388	5.5367	1.0916	1.0976	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.278	H1	C2	C16	114.672
C2	C4	H3	116.793	C2	C4	C6	126.835
C2	C16	H13	113.223	C2	C16	H14	110.719
C2	C16	H15	110.719	H3	C4	C6	116.372
C4	C2	C16	128.050	C4	C6	H5	116.372
C4	C6	C8	126.835	H5	C6	C8	116.793
C6	C8	H7	117.278	C6	C8	C12	128.050
H7	C8	C12	114.672	C8	C12	H9	113.223
C8	C12	H10	110.719	C8	C12	H11	110.719
H9	C12	H10	107.807	H9	C12	H11	107.807
H10	C12	H11	106.264	H13	C16	H14	107.807
H13	C16	H15	107.807	H14	C16	H15	106.264

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

using model chemistry: B3LYP/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	0.085
2	C	-0.041
3	H	0.078
4	C	-0.064
5	H	0.078
6	C	-0.064
7	H	0.085
8	C	-0.041
9	H	0.126
10	H	0.127
11	H	0.127
12	C	-0.438
13	H	0.126
14	H	0.127
15	H	0.127
16	C	-0.438

	x	y	z
x	14.287	-4.270	0.000
y	-4.270	12.139	0.000
z	0.000	0.000	5.900

<r²>	247.283
(<r²>)^1/2	15.725

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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