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	hartrees
Energy at 0K	-231.618289
Energy at 298.15K	-231.627171
Nuclear repulsion energy	209.206079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3128	3.30
2	A'	3381	3128	0.00
3	A'	3346	3096	3.20
4	A'	3340	3090	0.00
5	A'	3318	3070	31.24
6	A'	3317	3069	0.00
7	A'	3193	2954	4.36
8	A'	3193	2954	0.00
9	A'	1749	1618	0.00
10	A'	1725	1596	15.17
11	A'	1632	1510	0.00
12	A'	1629	1507	16.49
13	A'	1531	1416	0.00
14	A'	1525	1411	9.51
15	A'	1518	1404	0.00
16	A'	1434	1327	16.34
17	A'	1334	1234	0.00
18	A'	1305	1208	0.92
19	A'	1206	1116	0.00
20	A'	1121	1037	5.09
21	A'	1038	960	0.00
22	A'	959	887	16.09
23	A'	931	862	0.00
24	A'	646	597	0.00
25	A'	533	494	12.86
26	A'	267	247	0.00
27	A'	182	168	0.15
28	A"	3325	3076	0.00
29	A"	3325	3076	3.41
30	A"	1626	1504	0.00
31	A"	1625	1504	8.02
32	A"	1110	1027	0.70
33	A"	1110	1027	0.00
34	A"	1038	961	0.85
35	A"	994	920	0.00
36	A"	808	747	0.00
37	A"	710	657	33.45
38	A"	468	433	0.00
39	A"	303	281	0.00
40	A"	111	102	0.00
41	A"	104	96	0.21
42	A"	66	61	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	-2.487	-1.315	0.000
C2	-1.379	-1.315	0.000
H3	-1.363	0.804	0.000
C4	-0.736	-0.108	0.000
H5	1.363	-0.804	0.000
C6	0.736	0.108	0.000
H7	2.487	1.315	0.000
C8	1.379	1.315	0.000
H9	-0.369	2.666	0.000
H10	1.062	3.289	0.895
H11	1.062	3.289	-0.895
C12	0.736	2.714	0.000
H13	0.369	-2.666	0.000
H14	-1.062	-3.289	0.895
H15	-1.062	-3.289	-0.895
C16	-0.736	-2.714	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.1086	2.3994	2.1269	3.8842	3.5238	5.6273	4.6757	4.5096	5.8820	5.8820	5.1602	3.1595	2.5934	2.5934	2.2409
C2	1.1086		2.1191	1.3670	2.7889	2.5488	4.6757	3.8099	4.1065	5.2867	5.2867	4.5501	2.2092	2.1904	2.1904	1.5397
H3	2.3994	2.1191		1.1069	3.1657	2.2121	3.8842	2.7889	2.1102	3.5854	3.5854	2.8381	3.8786	4.2006	4.2006	3.5738
C4	2.1269	1.3670	1.1069		2.2121	1.4885	3.5238	2.5488	2.7979	3.9462	3.9462	3.1831	2.7867	3.3204	3.3204	2.6062
H5	3.8842	2.7889	3.1657	2.2121		1.1069	2.3994	2.1191	3.8786	4.2006	4.2006	3.5738	2.1102	3.5854	3.5854	2.8381
C6	3.5238	2.5488	2.2121	1.4885	1.1069		2.1269	1.3670	2.7867	3.3204	3.3204	2.6062	2.7979	3.9462	3.9462	3.1831
H7	5.6273	4.6757	3.8842	3.5238	2.3994	2.1269		1.1086	3.1595	2.5934	2.5934	2.2409	4.5096	5.8820	5.8820	5.1602
C8	4.6757	3.8099	2.7889	2.5488	2.1191	1.3670	1.1086		2.2092	2.1904	2.1904	1.5397	4.1065	5.2867	5.2867	4.5501
H9	4.5096	4.1065	2.1102	2.7979	3.8786	2.7867	3.1595	2.2092		1.7993	1.7993	1.1066	5.3825	6.0612	6.0612	5.3923
H10	5.8820	5.2867	3.5854	3.9462	4.2006	3.3204	2.5934	2.1904	1.7993		1.7897	1.1123	6.0612	6.9120	7.1400	6.3300
H11	5.8820	5.2867	3.5854	3.9462	4.2006	3.3204	2.5934	2.1904	1.7993	1.7897		1.1123	6.0612	7.1400	6.9120	6.3300
C12	5.1602	4.5501	2.8381	3.1831	3.5738	2.6062	2.2409	1.5397	1.1066	1.1123	1.1123		5.3923	6.3300	6.3300	5.6243
H13	3.1595	2.2092	3.8786	2.7867	2.1102	2.7979	4.5096	4.1065	5.3825	6.0612	6.0612	5.3923		1.7993	1.7993	1.1066
H14	2.5934	2.1904	4.2006	3.3204	3.5854	3.9462	5.8820	5.2867	6.0612	6.9120	7.1400	6.3300	1.7993		1.7897	1.1123
H15	2.5934	2.1904	4.2006	3.3204	3.5854	3.9462	5.8820	5.2867	6.0612	7.1400	6.9120	6.3300	1.7993	1.7897		1.1123
C16	2.2409	1.5397	3.5738	2.6062	2.8381	3.1831	5.1602	4.5501	5.3923	6.3300	6.3300	5.6243	1.1066	1.1123	1.1123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	118.061	H1	C2	C16	114.612
C2	C4	H3	117.485	C2	C4	C6	126.353
C2	C16	H13	112.156	C2	C16	H14	110.330
C2	C16	H15	110.330	H3	C4	C6	116.162
C4	C2	C16	127.326	C4	C6	H5	116.162
C4	C6	C8	126.353	H5	C6	C8	117.485
C6	C8	H7	118.061	C6	C8	C12	127.326
H7	C8	C12	114.612	C8	C12	H9	112.156
C8	C12	H10	110.330	C8	C12	H11	110.330
H9	C12	H10	108.369	H9	C12	H11	108.369
H10	C12	H11	107.124	H13	C16	H14	108.369
H13	C16	H15	108.369	H14	C16	H15	107.124

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

using model chemistry: BLYP/STO-3G

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	0.069
2	C	-0.069
3	H	0.071
4	C	-0.088
5	H	0.071
6	C	-0.088
7	H	0.069
8	C	-0.069
9	H	0.078
10	H	0.079
11	H	0.079
12	C	-0.219
13	H	0.078
14	H	0.079
15	H	0.079
16	C	-0.219

	x	y	z
x	6.788	3.036	0.000
y	3.036	9.956	0.000
z	0.000	0.000	2.396

<r²>	252.982
(<r²>)^1/2	15.905

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

using model chemistry: BLYP/STO-3G

States and conformations

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