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	hartrees
Energy at 0K	-234.506824
Energy at 298.15K	-234.516195
Nuclear repulsion energy	213.348160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3062	62.17
2	A'	3193	3054	0.00
3	A'	3175	3038	0.00
4	A'	3170	3033	32.37
5	A'	3160	3023	1.73
6	A'	3154	3017	0.00
7	A'	3049	2917	0.00
8	A'	3049	2917	65.92
9	A'	1739	1664	0.00
10	A'	1690	1616	17.18
11	A'	1492	1427	0.00
12	A'	1487	1423	26.84
13	A'	1468	1404	0.00
14	A'	1420	1358	10.96
15	A'	1406	1345	0.00
16	A'	1365	1306	7.39
17	A'	1302	1245	0.00
18	A'	1265	1210	0.78
19	A'	1175	1124	0.00
20	A'	1090	1042	0.40
21	A'	1012	968	0.00
22	A'	934	894	40.59
23	A'	929	888	0.00
24	A'	637	610	0.00
25	A'	521	498	17.16
26	A'	271	259	0.00
27	A'	186	177	0.24
28	A"	3103	2969	0.00
29	A"	3103	2969	31.41
30	A"	1477	1413	0.00
31	A"	1477	1413	15.97
32	A"	1050	1005	0.00
33	A"	1049	1003	2.67
34	A"	1015	971	1.09
35	A"	983	940	0.00
36	A"	805	770	0.00
37	A"	701	671	73.67
38	A"	468	448	0.00
39	A"	315	302	0.09
40	A"	114	109	0.00
41	A"	102	98	1.03
42	A"	64	61	0.75

Atom	x (Å)	y (Å)	z (Å)
H1	2.427	1.299	0.000
C2	1.338	1.308	0.000
H3	1.353	-0.767	0.000
C4	0.717	0.114	0.000
H5	-1.353	0.767	0.000
C6	-0.717	-0.114	0.000
H7	-2.427	-1.299	0.000
C8	-1.338	-1.308	0.000
H9	0.373	-2.642	0.000
H10	-1.039	-3.237	0.878
H11	-1.039	-3.237	-0.878
C12	-0.717	-2.666	0.000
H13	-0.373	2.642	0.000
H14	1.039	3.237	0.878
H15	1.039	3.237	-0.878
C16	0.717	2.666	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0882	2.3284	2.0799	3.8163	3.4465	5.5045	4.5790	4.4438	5.7756	5.7756	5.0600	3.1045	2.5399	2.5399	2.1890
C2	1.0882		2.0747	1.3456	2.7446	2.4991	4.5790	3.7421	4.0657	5.2036	5.2036	4.4739	2.1696	2.1408	2.1408	1.4939
H3	2.3284	2.0747		1.0862	3.1099	2.1704	3.8163	2.7446	2.1154	3.5486	3.5486	2.8089	3.8205	4.1112	4.1112	3.4916
C4	2.0799	1.3456	1.0862		2.1704	1.4523	3.4465	2.4991	2.7771	3.8839	3.8839	3.1282	2.7528	3.2602	3.2602	2.5524
H5	3.8163	2.7446	3.1099	2.1704		1.0862	2.3284	2.0747	3.8205	4.1112	4.1112	3.4916	2.1154	3.5486	3.5486	2.8089
C6	3.4465	2.4991	2.1704	1.4523	1.0862		2.0799	1.3456	2.7528	3.2602	3.2602	2.5524	2.7771	3.8839	3.8839	3.1282
H7	5.5045	4.5790	3.8163	3.4465	2.3284	2.0799		1.0882	3.1045	2.5399	2.5399	2.1890	4.4438	5.7756	5.7756	5.0600
C8	4.5790	3.7421	2.7446	2.4991	2.0747	1.3456	1.0882		2.1696	2.1408	2.1408	1.4939	4.0657	5.2036	5.2036	4.4739
H9	4.4438	4.0657	2.1154	2.7771	3.8205	2.7528	3.1045	2.1696		1.7658	1.7658	1.0900	5.3358	5.9813	5.9813	5.3192
H10	5.7756	5.2036	3.5486	3.8839	4.1112	3.2602	2.5399	2.1408	1.7658		1.7551	1.0954	5.9813	6.7998	7.0226	6.2213
H11	5.7756	5.2036	3.5486	3.8839	4.1112	3.2602	2.5399	2.1408	1.7658	1.7551		1.0954	5.9813	7.0226	6.7998	6.2213
C12	5.0600	4.4739	2.8089	3.1282	3.4916	2.5524	2.1890	1.4939	1.0900	1.0954	1.0954		5.3192	6.2213	6.2213	5.5219
H13	3.1045	2.1696	3.8205	2.7528	2.1154	2.7771	4.4438	4.0657	5.3358	5.9813	5.9813	5.3192		1.7658	1.7658	1.0900
H14	2.5399	2.1408	4.1112	3.2602	3.5486	3.8839	5.7756	5.2036	5.9813	6.7998	7.0226	6.2213	1.7658		1.7551	1.0954
H15	2.5399	2.1408	4.1112	3.2602	3.5486	3.8839	5.7756	5.2036	5.9813	7.0226	6.7998	6.2213	1.7658	1.7551		1.0954
C16	2.1890	1.4939	3.4916	2.5524	2.8089	3.1282	5.0600	4.4739	5.3192	6.2213	6.2213	5.5219	1.0900	1.0954	1.0954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.033	H1	C2	C16	115.029
C2	C4	H3	116.707	C2	C4	C6	126.511
C2	C16	H13	113.287	C2	C16	H14	110.591
C2	C16	H15	110.591	H3	C4	C6	116.781
C4	C2	C16	127.938	C4	C6	H5	116.781
C4	C6	C8	126.511	H5	C6	C8	116.708
C6	C8	H7	117.033	C6	C8	C12	127.938
H7	C8	C12	115.029	C8	C12	H9	113.287
C8	C12	H10	110.591	C8	C12	H11	110.591
H9	C12	H10	107.804	H9	C12	H11	107.804
H10	C12	H11	106.479	H13	C16	H14	107.804
H13	C16	H15	107.804	H14	C16	H15	106.479

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

using model chemistry: B1B95/6-31+G**

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	0.140
2	C	-0.047
3	H	0.122
4	C	-0.021
5	H	0.122
6	C	-0.021
7	H	0.140
8	C	-0.047
9	H	0.153
10	H	0.169
11	H	0.169
12	C	-0.686
13	H	0.153
14	H	0.169
15	H	0.169
16	C	-0.686

	x	y	z
x	11.559	3.953	0.000
y	3.953	16.443	0.000
z	0.000	0.000	7.479

<r²>	246.748
(<r²>)^1/2	15.708

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

using model chemistry: B1B95/6-31+G**

States and conformations

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