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	hartrees
Energy at 0K	-234.582522
Energy at 298.15K	-234.591933
Nuclear repulsion energy	213.351766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3052	74.10
2	A'	3162	3044	0.00
3	A'	3144	3027	0.00
4	A'	3140	3022	43.94
5	A'	3128	3011	3.38
6	A'	3122	3006	0.00
7	A'	3027	2914	0.01
8	A'	3027	2914	73.87
9	A'	1732	1667	0.00
10	A'	1683	1620	13.89
11	A'	1504	1448	0.00
12	A'	1499	1443	28.54
13	A'	1477	1422	0.00
14	A'	1431	1377	12.48
15	A'	1417	1364	0.00
16	A'	1379	1328	6.11
17	A'	1310	1261	0.00
18	A'	1276	1228	0.72
19	A'	1179	1135	0.00
20	A'	1093	1052	0.36
21	A'	1015	977	0.00
22	A'	935	900	39.20
23	A'	925	891	0.00
24	A'	640	616	0.00
25	A'	524	504	17.39
26	A'	270	259	0.00
27	A'	182	175	0.20
28	A"	3071	2956	46.90
29	A"	3071	2956	1.21
30	A"	1493	1438	0.00
31	A"	1493	1438	18.51
32	A"	1058	1019	0.00
33	A"	1057	1018	1.52
34	A"	1011	973	0.65
35	A"	977	940	0.00
36	A"	806	776	0.00
37	A"	701	675	77.27
38	A"	468	450	0.00
39	A"	316	305	0.05
40	A"	123	119	0.00
41	A"	114	110	0.61
42	A"	63	61	0.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.896	-2.602	0.000
C2	1.078	-1.527	0.000
H3	-0.972	-1.215	0.000
C4	0.000	-0.725	0.000
H5	0.972	1.215	0.000
C6	0.000	0.725	0.000
H7	-0.896	2.602	0.000
C8	-1.078	1.527	0.000
H9	-2.673	0.052	0.000
H10	-3.034	1.542	0.877
H11	-3.034	1.542	-0.877
C12	-2.519	1.132	0.000
H13	2.673	-0.052	0.000
H14	3.034	-1.542	0.877
H15	3.034	-1.542	-0.877
C16	2.519	-1.132	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0897	2.3266	2.0793	3.8171	3.4458	5.5035	4.5766	4.4476	5.7778	5.7778	5.0601	3.1075	2.5426	2.5426	2.1894
C2	1.0897		2.0731	1.3432	2.7439	2.4973	4.5766	3.7384	4.0695	5.2052	5.2052	4.4730	2.1726	2.1441	2.1441	1.4945
H3	2.3266	2.0731		1.0880	3.1109	2.1698	3.8171	2.7439	2.1209	3.5523	3.5523	2.8108	3.8254	4.1138	4.1138	3.4917
C4	2.0793	1.3432	1.0880		2.1698	1.4509	3.4458	2.4973	2.7837	3.8878	3.8878	3.1299	2.7562	3.2621	3.2621	2.5515
H5	3.8171	2.7439	3.1109	2.1698		1.0880	2.3266	2.0731	3.8254	4.1138	4.1138	3.4917	2.1209	3.5523	3.5523	2.8108
C6	3.4458	2.4973	2.1698	1.4509	1.0880		2.0793	1.3432	2.7562	3.2621	3.2621	2.5515	2.7837	3.8878	3.8878	3.1299
H7	5.5035	4.5766	3.8171	3.4458	2.3266	2.0793		1.0897	3.1075	2.5426	2.5426	2.1894	4.4476	5.7778	5.7778	5.0601
C8	4.5766	3.7384	2.7439	2.4973	2.0731	1.3432	1.0897		2.1726	2.1441	2.1441	1.4945	4.0695	5.2052	5.2052	4.4730
H9	4.4476	4.0695	2.1209	2.7837	3.8254	2.7562	3.1075	2.1726		1.7657	1.7657	1.0908	5.3466	5.9899	5.9899	5.3251
H10	5.7778	5.2052	3.5523	3.8878	4.1138	3.2621	2.5426	2.1441	1.7657		1.7542	1.0965	5.9899	6.8066	7.0290	6.2253
H11	5.7778	5.2052	3.5523	3.8878	4.1138	3.2621	2.5426	2.1441	1.7657	1.7542		1.0965	5.9899	7.0290	6.8066	6.2253
C12	5.0601	4.4730	2.8108	3.1299	3.4917	2.5515	2.1894	1.4945	1.0908	1.0965	1.0965		5.3251	6.2253	6.2253	5.5233
H13	3.1075	2.1726	3.8254	2.7562	2.1209	2.7837	4.4476	4.0695	5.3466	5.9899	5.9899	5.3251		1.7657	1.7657	1.0908
H14	2.5426	2.1441	4.1138	3.2621	3.5523	3.8878	5.7778	5.2052	5.9899	6.8066	7.0290	6.2253	1.7657		1.7542	1.0965
H15	2.5426	2.1441	4.1138	3.2621	3.5523	3.8878	5.7778	5.2052	5.9899	7.0290	6.8066	6.2253	1.7657	1.7542		1.0965
C16	2.1894	1.4945	3.4917	2.5515	2.8108	3.1299	5.0601	4.4730	5.3251	6.2253	6.2253	5.5233	1.0908	1.0965	1.0965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.061	H1	C2	C16	114.923
C2	C4	H3	116.632	C2	C4	C6	126.656
C2	C16	H13	113.441	C2	C16	H14	110.758
C2	C16	H15	110.758	H3	C4	C6	116.712
C4	C2	C16	128.016	C4	C6	H5	116.712
C4	C6	C8	126.656	H5	C6	C8	116.632
C6	C8	H7	117.061	C6	C8	C12	128.016
H7	C8	C12	114.923	C8	C12	H9	113.441
C8	C12	H10	110.757	C8	C12	H11	110.757
H9	C12	H10	107.659	H9	C12	H11	107.659
H10	C12	H11	106.242	H13	C16	H14	107.658
H13	C16	H15	107.658	H14	C16	H15	106.241

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

using model chemistry: B3PW91/6-311G*

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	0.197
2	C	-0.193
3	H	0.198
4	C	-0.209
5	H	0.198
6	C	-0.209
7	H	0.197
8	C	-0.193
9	H	0.229
10	H	0.231
11	H	0.231
12	C	-0.684
13	H	0.229
14	H	0.231
15	H	0.231
16	C	-0.684

<r²>	246.662
(<r²>)^1/2	15.705

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

using model chemistry: B3PW91/6-311G*

States and conformations

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