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	hartrees
Energy at 0K	-234.531586
Energy at 298.15K	-234.540980
Nuclear repulsion energy	213.766000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3053	69.89
2	A'	3177	3045	0.00
3	A'	3155	3025	0.00
4	A'	3150	3019	50.12
5	A'	3139	3009	1.99
6	A'	3132	3003	0.00
7	A'	3040	2914	0.00
8	A'	3039	2914	70.45
9	A'	1744	1672	0.00
10	A'	1694	1623	14.23
11	A'	1504	1442	0.00
12	A'	1500	1438	25.95
13	A'	1481	1419	0.00
14	A'	1431	1372	11.86
15	A'	1414	1356	0.00
16	A'	1379	1322	7.32
17	A'	1316	1261	0.00
18	A'	1279	1226	0.42
19	A'	1179	1130	0.00
20	A'	1096	1050	0.48
21	A'	1013	971	0.00
22	A'	936	897	36.63
23	A'	930	891	0.00
24	A'	637	610	0.00
25	A'	519	498	16.89
26	A'	273	262	0.00
27	A'	184	177	0.20
28	A"	3086	2959	48.25
29	A"	3086	2958	0.01
30	A"	1494	1432	0.00
31	A"	1494	1432	17.75
32	A"	1057	1013	0.00
33	A"	1055	1011	1.66
34	A"	1014	972	0.79
35	A"	979	939	0.00
36	A"	806	772	0.00
37	A"	701	672	73.05
38	A"	471	451	0.00
39	A"	315	302	0.06
40	A"	117	112	0.00
41	A"	107	102	0.65
42	A"	63	60	0.57

Atom	x (Å)	y (Å)	z (Å)
H1	-0.311	-2.730	0.000
C2	0.313	-1.839	0.000
H3	-1.399	-0.675	0.000
C4	-0.313	-0.654	0.000
H5	1.399	0.675	0.000
C6	0.313	0.654	0.000
H7	0.311	2.730	0.000
C8	-0.313	1.839	0.000
H9	-2.385	1.196	0.000
H10	-2.068	2.692	0.876
H11	-2.068	2.692	-0.876
C12	-1.782	2.102	0.000
H13	2.385	-1.196	0.000
H14	2.068	-2.692	0.876
H15	2.068	-2.692	-0.876
C16	1.782	-2.102	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0879	2.3245	2.0758	3.8099	3.4404	5.4945	4.5681	4.4394	5.7663	5.7663	5.0506	3.1016	2.5355	2.5355	2.1848
C2	1.0879		2.0697	1.3402	2.7381	2.4923	4.5681	3.7301	4.0603	5.1929	5.1929	4.4630	2.1690	2.1391	2.1391	1.4920
H3	2.3245	2.0697		1.0857	3.1062	2.1671	3.8099	2.7381	2.1149	3.5434	3.5434	2.8037	3.8190	4.1054	4.1054	3.4858
C4	2.0758	1.3402	1.0857		2.1671	1.4497	3.4404	2.4923	2.7771	3.8785	3.8785	3.1228	2.7517	3.2547	3.2547	2.5468
H5	3.8099	2.7381	3.1062	2.1671		1.0857	2.3245	2.0697	3.8190	4.1054	4.1054	3.4858	2.1149	3.5434	3.5434	2.8037
C6	3.4404	2.4923	2.1671	1.4497	1.0857		2.0758	1.3402	2.7517	3.2547	3.2547	2.5468	2.7771	3.8785	3.8785	3.1228
H7	5.4945	4.5681	3.8099	3.4404	2.3245	2.0758		1.0879	3.1016	2.5355	2.5355	2.1848	4.4394	5.7663	5.7663	5.0506
C8	4.5681	3.7301	2.7381	2.4923	2.0697	1.3402	1.0879		2.1690	2.1391	2.1391	1.4920	4.0603	5.1929	5.1929	4.4630
H9	4.4394	4.0603	2.1149	2.7771	3.8190	2.7517	3.1016	2.1690		1.7627	1.7627	1.0887	5.3354	5.9759	5.9759	5.3138
H10	5.7663	5.1929	3.5434	3.8785	4.1054	3.2547	2.5355	2.1391	1.7627		1.7517	1.0942	5.9759	6.7898	7.0121	6.2109
H11	5.7663	5.1929	3.5434	3.8785	4.1054	3.2547	2.5355	2.1391	1.7627	1.7517		1.0942	5.9759	7.0121	6.7898	6.2109
C12	5.0506	4.4630	2.8037	3.1228	3.4858	2.5468	2.1848	1.4920	1.0887	1.0942	1.0942		5.3138	6.2109	6.2109	5.5114
H13	3.1016	2.1690	3.8190	2.7517	2.1149	2.7771	4.4394	4.0603	5.3354	5.9759	5.9759	5.3138		1.7627	1.7627	1.0887
H14	2.5355	2.1391	4.1054	3.2547	3.5434	3.8785	5.7663	5.1929	5.9759	6.7898	7.0121	6.2109	1.7627		1.7517	1.0942
H15	2.5355	2.1391	4.1054	3.2547	3.5434	3.8785	5.7663	5.1929	5.9759	7.0121	6.7898	6.2109	1.7627	1.7517		1.0942
C16	2.1848	1.4920	3.4858	2.5468	2.8037	3.1228	5.0506	4.4630	5.3138	6.2109	6.2109	5.5114	1.0887	1.0942	1.0942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.124	H1	C2	C16	114.839
C2	C4	H3	116.727	C2	C4	C6	126.549
C2	C16	H13	113.456	C2	C16	H14	110.663
C2	C16	H15	110.663	H3	C4	C6	116.724
C4	C2	C16	128.037	C4	C6	H5	116.724
C4	C6	C8	126.549	H5	C6	C8	116.727
C6	C8	H7	117.124	C6	C8	C12	128.037
H7	C8	C12	114.839	C8	C12	H9	113.456
C8	C12	H10	110.663	C8	C12	H11	110.663
H9	C12	H10	107.701	H9	C12	H11	107.701
H10	C12	H11	106.345	H13	C16	H14	107.701
H13	C16	H15	107.701	H14	C16	H15	106.345

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

using model chemistry: B1B95/6-311G*

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	0.195
2	C	-0.189
3	H	0.198
4	C	-0.205
5	H	0.198
6	C	-0.205
7	H	0.195
8	C	-0.189
9	H	0.225
10	H	0.229
11	H	0.229
12	C	-0.681
13	H	0.225
14	H	0.229
15	H	0.229
16	C	-0.681

	x	y	z
x	10.744	-3.610	0.000
y	-3.610	16.103	0.000
z	0.000	0.000	6.107

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

States and conformations

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