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	hartrees
Energy at 0K	-231.781636
Energy at 298.15K	-231.790736
Nuclear repulsion energy	210.923613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3115	1.65
2	A'	3490	3114	0.00
3	A'	3454	3082	2.54
4	A'	3449	3078	0.00
5	A'	3425	3056	41.58
6	A'	3425	3056	0.00
7	A'	3297	2942	2.64
8	A'	3297	2942	0.00
9	A'	1840	1642	0.00
10	A'	1807	1612	15.01
11	A'	1678	1497	0.00
12	A'	1676	1495	13.93
13	A'	1580	1410	0.00
14	A'	1576	1406	8.38
15	A'	1564	1396	0.00
16	A'	1477	1318	16.88
17	A'	1374	1226	0.00
18	A'	1342	1198	0.74
19	A'	1244	1110	0.00
20	A'	1159	1034	4.68
21	A'	1070	955	0.00
22	A'	996	889	14.97
23	A'	969	865	0.00
24	A'	666	594	0.00
25	A'	550	491	13.59
26	A'	279	249	0.00
27	A'	193	172	0.20
28	A"	3437	3067	0.00
29	A"	3437	3067	1.55
30	A"	1671	1491	0.00
31	A"	1671	1491	8.55
32	A"	1149	1025	0.00
33	A"	1148	1024	0.73
34	A"	1088	971	0.48
35	A"	1048	935	0.00
36	A"	843	752	0.00
37	A"	737	658	33.62
38	A"	492	439	0.00
39	A"	317	283	0.00
40	A"	114	102	0.00
41	A"	111	99	0.18
42	A"	64	57	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	0.934	-2.631	0.000
C2	1.090	-1.541	0.000
H3	-0.986	-1.225	0.000
C4	0.000	-0.742	0.000
H5	0.986	1.225	0.000
C6	0.000	0.742	0.000
H7	-0.934	2.631	0.000
C8	-1.090	1.541	0.000
H9	-2.667	0.017	0.000
H10	-3.074	1.512	0.889
H11	-3.074	1.512	-0.889
C12	-2.557	1.110	0.000
H13	2.667	-0.017	0.000
H14	3.074	-1.512	0.889
H15	3.074	-1.512	-0.889
C16	2.557	-1.110	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.1006	2.3796	2.1071	3.8561	3.4992	5.5828	4.6366	4.4691	5.8316	5.8316	5.1159	3.1363	2.5731	2.5731	2.2241
C2	1.1006		2.1002	1.3516	2.7682	2.5297	4.6366	3.7751	4.0669	5.2388	5.2388	4.5081	2.1934	2.1740	2.1740	1.5288
H3	2.3796	2.1002		1.0986	3.1459	2.2004	3.8561	2.7682	2.0895	3.5548	3.5548	2.8137	3.8480	4.1661	4.1661	3.5449
C4	2.1071	1.3516	1.0986		2.2004	1.4835	3.4992	2.5297	2.7726	3.9135	3.9135	3.1566	2.7637	3.2909	3.2909	2.5829
H5	3.8561	2.7682	3.1459	2.2004		1.0986	2.3796	2.1002	3.8480	4.1661	4.1661	3.5449	2.0895	3.5548	3.5548	2.8137
C6	3.4992	2.5297	2.2004	1.4835	1.0986		2.1071	1.3516	2.7637	3.2909	3.2909	2.5829	2.7726	3.9135	3.9135	3.1566
H7	5.5828	4.6366	3.8561	3.4992	2.3796	2.1071		1.1006	3.1363	2.5731	2.5731	2.2241	4.4691	5.8316	5.8316	5.1159
C8	4.6366	3.7751	2.7682	2.5297	2.1002	1.3516	1.1006		2.1934	2.1740	2.1740	1.5288	4.0669	5.2388	5.2388	4.5081
H9	4.4691	4.0669	2.0895	2.7726	3.8480	2.7637	3.1363	2.1934		1.7862	1.7862	1.0986	5.3339	6.0066	6.0066	5.3435
H10	5.8316	5.2388	3.5548	3.9135	4.1661	3.2909	2.5731	2.1740	1.7862		1.7774	1.1040	6.0066	6.8506	7.0774	6.2738
H11	5.8316	5.2388	3.5548	3.9135	4.1661	3.2909	2.5731	2.1740	1.7862	1.7774		1.1040	6.0066	7.0774	6.8506	6.2738
C12	5.1159	4.5081	2.8137	3.1566	3.5449	2.5829	2.2241	1.5288	1.0986	1.1040	1.1040		5.3435	6.2738	6.2738	5.5740
H13	3.1363	2.1934	3.8480	2.7637	2.0895	2.7726	4.4691	4.0669	5.3339	6.0066	6.0066	5.3435		1.7862	1.7862	1.0986
H14	2.5731	2.1740	4.1661	3.2909	3.5548	3.9135	5.8316	5.2388	6.0066	6.8506	7.0774	6.2738	1.7862		1.7774	1.1040
H15	2.5731	2.1740	4.1661	3.2909	3.5548	3.9135	5.8316	5.2388	6.0066	7.0774	6.8506	6.2738	1.7862	1.7774		1.1040
C16	2.2241	1.5288	3.5449	2.5829	2.8137	3.1566	5.1159	4.5081	5.3435	6.2738	6.2738	5.5740	1.0986	1.1040	1.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	118.108	H1	C2	C16	114.543
C2	C4	H3	117.632	C2	C4	C6	126.262
C2	C16	H13	112.155	C2	C16	H14	110.284
C2	C16	H15	110.284	H3	C4	C6	116.106
C4	C2	C16	127.349	C4	C6	H5	116.106
C4	C6	C8	126.262	H5	C6	C8	117.632
C6	C8	H7	118.108	C6	C8	C12	127.349
H7	C8	C12	114.543	C8	C12	H9	112.155
C8	C12	H10	110.284	C8	C12	H11	110.284
H9	C12	H10	108.372	H9	C12	H11	108.372
H10	C12	H11	107.216	H13	C16	H14	108.372
H13	C16	H15	108.372	H14	C16	H15	107.216

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

using model chemistry: B3LYP/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	0.070
2	C	-0.070
3	H	0.072
4	C	-0.089
5	H	0.072
6	C	-0.089
7	H	0.070
8	C	-0.070
9	H	0.080
10	H	0.081
11	H	0.081
12	C	-0.225
13	H	0.080
14	H	0.081
15	H	0.081
16	C	-0.225

	x	y	z
x	8.651	-3.175	0.000
y	-3.175	7.356	0.000
z	0.000	0.000	2.342

<r²>	249.025
(<r²>)^1/2	15.781

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

using model chemistry: B3LYP/STO-3G

States and conformations

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