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	hartrees
Energy at 0K	-233.230714
Energy at 298.15K	-233.240219
Nuclear repulsion energy	213.942409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3050	73.24
2	A'	3109	3045	0.00
3	A'	3091	3028	12.22
4	A'	3090	3027	0.00
5	A'	3078	3016	5.92
6	A'	3074	3012	0.00
7	A'	2969	2909	0.00
8	A'	2969	2908	53.67
9	A'	1719	1684	0.00
10	A'	1674	1640	13.95
11	A'	1470	1441	0.00
12	A'	1468	1438	34.24
13	A'	1456	1426	0.00
14	A'	1406	1377	30.98
15	A'	1396	1368	0.00
16	A'	1358	1331	2.02
17	A'	1291	1265	0.00
18	A'	1250	1225	1.95
19	A'	1179	1155	0.00
20	A'	1094	1071	0.34
21	A'	1019	999	0.00
22	A'	950	931	54.74
23	A'	950	930	0.00
24	A'	645	632	0.00
25	A'	530	520	22.06
26	A'	285	279	0.00
27	A'	193	189	0.21
28	A"	3032	2971	28.11
29	A"	3032	2971	0.00
30	A"	1458	1429	26.01
31	A"	1458	1428	0.00
32	A"	1046	1025	0.00
33	A"	1044	1023	0.20
34	A"	999	979	0.48
35	A"	972	952	0.00
36	A"	804	788	0.00
37	A"	703	688	81.46
38	A"	468	459	0.00
39	A"	314	307	0.00
40	A"	138	135	0.00
41	A"	132	129	1.03
42	A"	72	71	1.07

Atom	x (Å)	y (Å)	z (Å)
H1	-1.568	-2.277	0.000
C2	-0.593	-1.769	0.000
H3	-1.557	0.096	0.000
C4	-0.585	-0.418	0.000
H5	1.557	-0.096	0.000
C6	0.585	0.418	0.000
H7	1.568	2.277	0.000
C8	0.593	1.769	0.000
H9	-1.545	2.104	0.000
H10	-0.594	3.326	0.885
H11	-0.594	3.326	-0.885
C12	-0.593	2.661	0.000
H13	1.545	-2.104	0.000
H14	0.594	-3.326	0.885
H15	0.594	-3.326	-0.885
C16	0.593	-2.661	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0993	2.3736	2.1032	3.8107	3.4494	5.5295	4.5874	4.3812	5.7559	5.7559	5.0337	3.1177	2.5611	2.5611	2.1949
C2	1.0993		2.1002	1.3519	2.7242	2.4842	4.5874	3.7322	3.9887	5.1720	5.1720	4.4306	2.1639	2.1487	2.1487	1.4839
H3	2.3736	2.1002		1.0991	3.1200	2.1664	3.8107	2.7242	2.0076	3.4847	3.4847	2.7400	3.8031	4.1383	4.1383	3.4968
C4	2.1032	1.3519	1.0991		2.1664	1.4382	3.4494	2.4842	2.6980	3.8471	3.8471	3.0788	2.7171	3.2612	3.2612	2.5344
H5	3.8107	2.7242	3.1200	2.1664		1.0991	2.3736	2.1002	3.8031	4.1383	4.1383	3.4968	2.0076	3.4847	3.4847	2.7400
C6	3.4494	2.4842	2.1664	1.4382	1.0991		2.1032	1.3519	2.7171	3.2612	3.2612	2.5344	2.6980	3.8471	3.8471	3.0788
H7	5.5295	4.5874	3.8107	3.4494	2.3736	2.1032		1.0993	3.1177	2.5611	2.5611	2.1949	4.3812	5.7559	5.7559	5.0337
C8	4.5874	3.7322	2.7242	2.4842	2.1002	1.3519	1.0993		2.1639	2.1487	2.1487	1.4839	3.9887	5.1720	5.1720	4.4306
H9	4.3812	3.9887	2.0076	2.6980	3.8031	2.7171	3.1177	2.1639		1.7838	1.7838	1.1030	5.2206	5.9031	5.9031	5.2229
H10	5.7559	5.1720	3.4847	3.8471	4.1383	3.2612	2.5611	2.1487	1.7838		1.7708	1.1073	5.9031	6.7578	6.9859	6.1679
H11	5.7559	5.1720	3.4847	3.8471	4.1383	3.2612	2.5611	2.1487	1.7838	1.7708		1.1073	5.9031	6.9859	6.7578	6.1679
C12	5.0337	4.4306	2.7400	3.0788	3.4968	2.5344	2.1949	1.4839	1.1030	1.1073	1.1073		5.2229	6.1679	6.1679	5.4530
H13	3.1177	2.1639	3.8031	2.7171	2.0076	2.6980	4.3812	3.9887	5.2206	5.9031	5.9031	5.2229		1.7838	1.7838	1.1030
H14	2.5611	2.1487	4.1383	3.2612	3.4847	3.8471	5.7559	5.1720	5.9031	6.7578	6.9859	6.1679	1.7838		1.7708	1.1073
H15	2.5611	2.1487	4.1383	3.2612	3.4847	3.8471	5.7559	5.1720	5.9031	6.9859	6.7578	6.1679	1.7838	1.7708		1.1073
C16	2.1949	1.4839	3.4968	2.5344	2.7400	3.0788	5.0337	4.4306	5.2229	6.1679	6.1679	5.4530	1.1030	1.1073	1.1073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.828	H1	C2	C16	115.551
C2	C4	H3	117.560	C2	C4	C6	125.817
C2	C16	H13	112.715	C2	C16	H14	111.202
C2	C16	H15	111.202	H3	C4	C6	116.622
C4	C2	C16	126.621	C4	C6	H5	116.622
C4	C6	C8	125.817	H5	C6	C8	117.560
C6	C8	H7	117.828	C6	C8	C12	126.621
H7	C8	C12	115.551	C8	C12	H9	112.715
C8	C12	H10	111.202	C8	C12	H11	111.202
H9	C12	H10	107.615	H9	C12	H11	107.615
H10	C12	H11	106.180	H13	C16	H14	107.615
H13	C16	H15	107.615	H14	C16	H15	106.180

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

using model chemistry: LSDA/6-31G

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	-0.135
3	H	0.128
4	C	-0.112
5	H	0.128
6	C	-0.112
7	H	0.140
8	C	-0.135
9	H	0.171
10	H	0.183
11	H	0.183
12	C	-0.559
13	H	0.171
14	H	0.183
15	H	0.183
16	C	-0.559

	x	y	z
x	8.636	0.311	0.000
y	0.311	17.676	0.000
z	0.000	0.000	5.208

<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/6-31G

States and conformations

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