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	hartrees
Energy at 0K	-233.379001
Energy at 298.15K	-233.388379
Nuclear repulsion energy	215.351008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3054	38.11
2	A'	3084	3050	0.00
3	A'	3070	3036	7.85
4	A'	3067	3034	0.00
5	A'	3053	3020	4.97
6	A'	3050	3017	0.00
7	A'	2954	2922	0.00
8	A'	2954	2922	37.69
9	A'	1691	1672	0.00
10	A'	1651	1633	19.24
11	A'	1431	1416	0.00
12	A'	1407	1392	33.24
13	A'	1403	1388	0.00
14	A'	1353	1338	23.69
15	A'	1333	1318	0.00
16	A'	1305	1291	4.00
17	A'	1244	1230	0.00
18	A'	1205	1191	0.37
19	A'	1148	1135	0.00
20	A'	1064	1052	1.74
21	A'	985	974	0.00
22	A'	936	925	0.00
23	A'	920	910	55.56
24	A'	627	621	0.00
25	A'	512	506	21.57
26	A'	279	276	0.00
27	A'	188	186	0.12
28	A"	3005	2973	0.00
29	A"	3005	2973	13.38
30	A"	1396	1380	17.76
31	A"	1395	1380	0.03
32	A"	1003	992	0.00
33	A"	1002	991	0.64
34	A"	972	961	1.47
35	A"	942	932	0.00
36	A"	778	770	0.00
37	A"	675	668	67.24
38	A"	460	455	0.00
39	A"	309	305	0.07
40	A"	135	133	0.00
41	A"	127	125	0.89
42	A"	69	68	1.00

Atom	x (Å)	y (Å)	z (Å)
H1	-1.563	-2.257	0.000
C2	-0.590	-1.756	0.000
H3	-1.553	0.092	0.000
C4	-0.582	-0.415	0.000
H5	1.553	-0.092	0.000
C6	0.582	0.415	0.000
H7	1.563	2.257	0.000
C8	0.590	1.756	0.000
H9	-1.538	2.087	0.000
H10	-0.587	3.305	0.879
H11	-0.587	3.305	-0.879
C12	-0.590	2.641	0.000
H13	1.538	-2.087	0.000
H14	0.587	-3.305	0.879
H15	0.587	-3.305	-0.879
C16	0.590	-2.641	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0951	2.3488	2.0865	3.7942	3.4270	5.4908	4.5538	4.3440	5.7152	5.7152	4.9933	3.1058	2.5489	2.5489	2.1870
C2	1.0951		2.0839	1.3406	2.7125	2.4674	4.5538	3.7046	3.9584	5.1371	5.1371	4.3966	2.1530	2.1349	2.1349	1.4741
H3	2.3488	2.0839		1.0950	3.1107	2.1592	3.7942	2.7125	1.9952	3.4686	3.4686	2.7245	3.7815	4.1101	4.1101	3.4723
C4	2.0865	1.3406	1.0950		2.1592	1.4305	3.4270	2.4674	2.6788	3.8232	3.8232	3.0560	2.6999	3.2391	3.2391	2.5149
H5	3.7942	2.7125	3.1107	2.1592		1.0950	2.3488	2.0839	3.7815	4.1101	4.1101	3.4723	1.9952	3.4686	3.4686	2.7245
C6	3.4270	2.4674	2.1592	1.4305	1.0950		2.0865	1.3406	2.6999	3.2391	3.2391	2.5149	2.6788	3.8232	3.8232	3.0560
H7	5.4908	4.5538	3.7942	3.4270	2.3488	2.0865		1.0951	3.1058	2.5489	2.5489	2.1870	4.3440	5.7152	5.7152	4.9933
C8	4.5538	3.7046	2.7125	2.4674	2.0839	1.3406	1.0951		2.1530	2.1349	2.1349	1.4741	3.9584	5.1371	5.1371	4.3966
H9	4.3440	3.9584	1.9952	2.6788	3.7815	2.6999	3.1058	2.1530		1.7780	1.7780	1.0979	5.1851	5.8623	5.8623	5.1844
H10	5.7152	5.1371	3.4686	3.8232	4.1101	3.2391	2.5489	2.1349	1.7780		1.7588	1.1024	5.8623	6.7140	6.9406	6.1247
H11	5.7152	5.1371	3.4686	3.8232	4.1101	3.2391	2.5489	2.1349	1.7780	1.7588		1.1024	5.8623	6.9406	6.7140	6.1247
C12	4.9933	4.3966	2.7245	3.0560	3.4723	2.5149	2.1870	1.4741	1.0979	1.1024	1.1024		5.1844	6.1247	6.1247	5.4113
H13	3.1058	2.1530	3.7815	2.6999	1.9952	2.6788	4.3440	3.9584	5.1851	5.8623	5.8623	5.1844		1.7780	1.7780	1.0979
H14	2.5489	2.1349	4.1101	3.2391	3.4686	3.8232	5.7152	5.1371	5.8623	6.7140	6.9406	6.1247	1.7780		1.7588	1.1024
H15	2.5489	2.1349	4.1101	3.2391	3.4686	3.8232	5.7152	5.1371	5.8623	6.9406	6.7140	6.1247	1.7780	1.7588		1.1024
C16	2.1870	1.4741	3.4723	2.5149	2.7245	3.0560	4.9933	4.3966	5.1844	6.1247	6.1247	5.4113	1.0979	1.1024	1.1024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.525	H1	C2	C16	115.908
C2	C4	H3	117.293	C2	C4	C6	125.816
C2	C16	H13	112.851	C2	C16	H14	111.096
C2	C16	H15	111.096	H3	C4	C6	116.890
C4	C2	C16	126.567	C4	C6	H5	116.890
C4	C6	C8	125.816	H5	C6	C8	117.293
C6	C8	H7	117.525	C6	C8	C12	126.567
H7	C8	C12	115.908	C8	C12	H9	112.851
C8	C12	H10	111.096	C8	C12	H11	111.096
H9	C12	H10	107.819	H9	C12	H11	107.819
H10	C12	H11	105.834	H13	C16	H14	107.819
H13	C16	H15	107.819	H14	C16	H15	105.834

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

using model chemistry: LSDA/cc-pVTZ

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	0.113
2	C	-0.160
3	H	0.101
4	C	-0.084
5	H	0.101
6	C	-0.084
7	H	0.113
8	C	-0.160
9	H	0.107
10	H	0.124
11	H	0.124
12	C	-0.324
13	H	0.107
14	H	0.124
15	H	0.124
16	C	-0.324

	x	y	z
x	10.007	0.099	0.000
y	0.099	19.330	0.000
z	0.000	0.000	7.135

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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