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	hartrees
Energy at 0K	-234.522586
Energy at 298.15K	-234.532530
Nuclear repulsion energy	217.108005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3112	26.43
2	A'	3225	3091	0.00
3	A'	3150	3019	38.71
4	A'	3147	3017	14.19
5	A'	3124	2994	1.71
6	A'	3123	2994	49.23
7	A'	3055	2928	22.89
8	A'	3015	2890	32.21
9	A'	1742	1670	13.77
10	A'	1677	1607	2.29
11	A'	1531	1468	7.84
12	A'	1482	1421	4.64
13	A'	1478	1417	19.33
14	A'	1426	1367	4.77
15	A'	1407	1348	0.62
16	A'	1397	1339	6.01
17	A'	1347	1291	0.29
18	A'	1311	1257	9.59
19	A'	1186	1137	0.76
20	A'	1086	1041	5.11
21	A'	1055	1011	2.38
22	A'	944	905	2.94
23	A'	822	788	6.09
24	A'	720	690	1.80
25	A'	423	406	0.56
26	A'	278	266	2.37
27	A'	205	197	0.35
28	A"	3134	3004	33.23
29	A"	3033	2908	19.33
30	A"	1522	1459	9.28
31	A"	1313	1259	0.37
32	A"	1105	1059	3.96
33	A"	1042	999	12.77
34	A"	992	951	3.05
35	A"	921	883	51.87
36	A"	834	799	3.23
37	A"	763	732	1.33
38	A"	628	602	32.17
39	A"	404	387	0.08
40	A"	324	310	0.05
41	A"	119	114	0.30
42	A"	83	79	0.37

Atom	x (Å)	y (Å)	z (Å)
H1	-2.047	1.259	0.000
C2	-1.219	0.551	0.000
H3	0.023	2.196	0.000
C4	0.000	1.108	0.000
H5	1.397	-0.581	0.000
C6	1.318	0.498	0.000
H7	3.420	0.748	0.000
H8	2.424	2.302	0.000
C9	2.443	1.217	0.000
H10	-2.367	-0.980	0.865
H11	-2.367	-0.980	-0.865
C12	-1.700	-0.867	0.000
H13	-1.226	-2.966	0.000
H14	-0.060	-1.991	-0.884
H15	-0.060	-1.991	0.884
C16	-0.699	-2.010	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0889	2.2725	2.0525	3.9047	3.4500	5.4905	4.5906	4.4905	2.4212	2.4212	2.1546	4.3040	3.9109	3.9109	3.5361
C2	1.0889		2.0616	1.3403	2.8510	2.5381	4.6432	4.0419	3.7228	2.0996	2.0996	1.4979	3.5171	2.9311	2.9311	2.6136
H3	2.2725	2.0616		1.0889	3.0984	2.1353	3.6924	2.4026	2.6108	4.0678	4.0678	3.5151	5.3111	4.2807	4.2807	4.2677
C4	2.0525	1.3403	1.0889		2.1916	1.4522	3.4386	2.7020	2.4459	3.2720	3.2720	2.6059	4.2539	3.2231	3.2231	3.1949
H5	3.9047	2.8510	3.0984	2.1916		1.0821	2.4198	3.0604	2.0800	3.8825	3.8825	3.1104	3.5451	2.2122	2.2122	2.5367
C6	3.4500	2.5381	2.1353	1.4522	1.0821		2.1163	2.1156	1.3350	4.0634	4.0634	3.3128	4.2979	2.9798	2.9798	3.2186
H7	5.4905	4.6432	3.6924	3.4386	2.4198	2.1163		1.8464	1.0832	6.1003	6.1003	5.3684	5.9472	4.5156	4.5156	4.9563
H8	4.5906	4.0419	2.4026	2.7020	3.0604	2.1156	1.8464		1.0856	5.8708	5.8708	5.2010	6.4086	5.0382	5.0382	5.3239
C9	4.4905	3.7228	2.6108	2.4459	2.0800	1.3350	1.0832	1.0856		5.3582	5.3582	4.6381	5.5639	4.1641	4.1641	4.5039
H10	2.4212	2.0996	4.0678	3.2720	3.8825	4.0634	6.1003	5.8708	5.3582		1.7294	1.0976	2.4483	3.0666	2.5190	2.1427
H11	2.4212	2.0996	4.0678	3.2720	3.8825	4.0634	6.1003	5.8708	5.3582	1.7294		1.0976	2.4483	2.5190	3.0666	2.1427
C12	2.1546	1.4979	3.5151	2.6059	3.1104	3.3128	5.3684	5.2010	4.6381	1.0976	1.0976		2.1514	2.1761	2.1761	1.5192
H13	4.3040	3.5171	5.3111	4.2539	3.5451	4.2979	5.9472	6.4086	5.5639	2.4483	2.4483	2.1514		1.7582	1.7582	1.0915
H14	3.9109	2.9311	4.2807	3.2231	2.2122	2.9798	4.5156	5.0382	4.1641	3.0666	2.5190	2.1761	1.7582		1.7687	1.0911
H15	3.9109	2.9311	4.2807	3.2231	2.2122	2.9798	4.5156	5.0382	4.1641	2.5190	3.0666	2.1761	1.7582	1.7687		1.0911
C16	3.5361	2.6136	4.2677	3.1949	2.5367	3.2186	4.9563	5.3239	4.5039	2.1427	2.1427	1.5192	1.0915	1.0911	1.0911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.937	H1	C2	C12	111.824
C2	C4	H3	115.751	C2	C4	C6	130.669
C2	C12	H10	106.969	C2	C12	H11	106.969
C2	C12	C16	120.055	H3	C4	C6	113.579
C4	C2	C12	133.239	C4	C6	H5	118.992
C4	C6	C9	122.637	H5	C6	C9	118.371
C6	C9	H7	121.775	C6	C9	H8	121.511
H7	C9	H8	116.714	H10	C12	H11	103.952
H10	C12	C16	108.866	H11	C12	C16	108.866
C12	C16	H13	109.903	C12	C16	H14	111.903
C12	C16	H15	111.903	H13	C16	H14	107.319
H13	C16	H15	107.319	H14	C16	H15	108.281

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: B1B95/6-311G*

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	0.197
2	C	-0.183
3	H	0.193
4	C	-0.212
5	H	0.216
6	C	-0.183
7	H	0.211
8	H	0.209
9	C	-0.446
10	H	0.228
11	H	0.228
12	C	-0.451
13	H	0.225
14	H	0.230
15	H	0.230
16	C	-0.690

	x	y	z	Total
	-0.542	-0.455	0.000	0.708
CHELPG
AIM
ESP

	x	y	z
x	15.364	2.680	0.000
y	2.680	10.581	0.000
z	0.000	0.000	6.079

<r²>	217.907
(<r²>)^1/2	14.762

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)