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	hartrees
Energy at 0K	-234.427894
Energy at 298.15K	-234.437907
Nuclear repulsion energy	216.453954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3128	27.36
2	A'	3251	3101	1.93
3	A'	3180	3032	8.85
4	A'	3168	3022	42.63
5	A'	3147	3001	42.61
6	A'	3141	2996	3.99
7	A'	3067	2925	21.88
8	A'	3018	2878	32.65
9	A'	1757	1676	11.10
10	A'	1690	1612	1.99
11	A'	1559	1487	9.99
12	A'	1518	1447	2.00
13	A'	1510	1440	20.36
14	A'	1457	1390	5.67
15	A'	1442	1376	1.04
16	A'	1422	1356	3.58
17	A'	1366	1302	0.29
18	A'	1345	1283	9.20
19	A'	1212	1155	0.42
20	A'	1104	1053	5.40
21	A'	1087	1036	2.73
22	A'	960	916	3.34
23	A'	830	792	5.15
24	A'	736	702	1.60
25	A'	432	412	0.37
26	A'	283	270	2.31
27	A'	201	192	0.42
28	A"	3159	3013	30.65
29	A"	3044	2903	20.29
30	A"	1551	1479	8.63
31	A"	1326	1265	0.16
32	A"	1134	1081	3.64
33	A"	1067	1017	11.15
34	A"	1027	979	0.59
35	A"	970	925	65.61
36	A"	857	817	1.94
37	A"	786	750	3.74
38	A"	645	615	32.74
39	A"	405	386	0.01
40	A"	332	317	0.01
41	A"	120	114	0.24
42	A"	69	65	0.30

Atom	x (Å)	y (Å)	z (Å)
H1	-2.058	1.262	0.000
C2	-1.228	0.555	0.000
H3	0.030	2.200	0.000
C4	0.000	1.110	0.000
H5	1.393	-0.584	0.000
C6	1.320	0.496	0.000
H7	3.430	0.749	0.000
H8	2.435	2.303	0.000
C9	2.453	1.217	0.000
H10	-2.373	-0.989	0.870
H11	-2.373	-0.989	-0.870
C12	-1.709	-0.870	0.000
H13	-1.216	-2.972	0.000
H14	-0.056	-1.982	-0.887
H15	-0.056	-1.982	0.887
C16	-0.695	-2.011	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0900	2.2886	2.0631	3.9129	3.4633	5.5117	4.6122	4.5108	2.4331	2.4331	2.1599	4.3168	3.9133	3.9133	3.5446
C2	1.0900		2.0710	1.3479	2.8573	2.5488	4.6623	4.0594	3.7402	2.1095	2.1095	1.5038	3.5270	2.9317	2.9317	2.6200
H3	2.2886	2.0710		1.0899	3.0993	2.1369	3.6968	2.4077	2.6148	4.0863	4.0863	3.5283	5.3202	4.2758	4.2758	4.2724
C4	2.0631	1.3479	1.0899		2.1931	1.4559	3.4492	2.7119	2.4554	3.2855	3.2855	2.6161	4.2600	3.2176	3.2176	3.1974
H5	3.9129	2.8573	3.0993	2.1931		1.0826	2.4348	3.0697	2.0900	3.8863	3.8863	3.1154	3.5373	2.2003	2.2003	2.5288
C6	3.4633	2.5488	2.1369	1.4559	1.0826		2.1253	2.1235	1.3429	4.0746	4.0746	3.3234	4.2971	2.9704	2.9704	3.2165
H7	5.5117	4.6623	3.6968	3.4492	2.4348	2.1253		1.8452	1.0835	6.1202	6.1202	5.3888	5.9532	4.5169	4.5169	4.9634
H8	4.6122	4.0594	2.4077	2.7119	3.0697	2.1235	1.8452		1.0862	5.8921	5.8921	5.2202	6.4163	5.0359	5.0359	5.3301
C9	4.5108	3.7402	2.6148	2.4554	2.0900	1.3429	1.0835	1.0862		5.3773	5.3773	4.6565	5.5693	4.1616	4.1616	4.5089
H10	2.4331	2.1095	4.0863	3.2855	3.8863	4.0746	6.1202	5.8921	5.3773		1.7396	1.1005	2.4556	3.0727	2.5211	2.1487
H11	2.4331	2.1095	4.0863	3.2855	3.8863	4.0746	6.1202	5.8921	5.3773	1.7396		1.1005	2.4556	2.5211	3.0727	2.1487
C12	2.1599	1.5038	3.5283	2.6161	3.1154	3.3234	5.3888	5.2202	4.6565	1.1005	1.1005		2.1594	2.1810	2.1810	1.5264
H13	4.3168	3.5270	5.3202	4.2600	3.5373	4.2971	5.9532	6.4163	5.5693	2.4556	2.4556	2.1594		1.7644	1.7644	1.0939
H14	3.9133	2.9317	4.2758	3.2176	2.2003	2.9704	4.5169	5.0359	4.1616	3.0727	2.5211	2.1810	1.7644		1.7737	1.0934
H15	3.9133	2.9317	4.2758	3.2176	2.2003	2.9704	4.5169	5.0359	4.1616	2.5211	3.0727	2.1810	1.7644	1.7737		1.0934
C16	3.5446	2.6200	4.2724	3.1974	2.5288	3.2165	4.9634	5.3301	4.5089	2.1487	2.1487	1.5264	1.0939	1.0934	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.213	H1	C2	C12	111.766
C2	C4	H3	115.920	C2	C4	C6	130.709
C2	C12	H10	107.173	C2	C12	H11	107.173
C2	C12	C16	119.680	H3	C4	C6	113.370
C4	C2	C12	133.021	C4	C6	H5	118.792
C4	C6	C9	122.587	H5	C6	C9	118.621
C6	C9	H7	121.940	C6	C9	H8	121.541
H7	C9	H8	116.519	H10	C12	H11	104.432
H10	C12	C16	108.676	H11	C12	C16	108.676
C12	C16	H13	109.899	C12	C16	H14	111.645
C12	C16	H15	111.645	H13	C16	H14	107.537
H13	C16	H15	107.537	H14	C16	H15	108.404

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

using model chemistry: B1B95/6-31G

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	0.135
2	C	-0.131
3	H	0.135
4	C	-0.153
5	H	0.148
6	C	-0.077
7	H	0.144
8	H	0.144
9	C	-0.355
10	H	0.167
11	H	0.167
12	C	-0.338
13	H	0.153
14	H	0.163
15	H	0.163
16	C	-0.466

	x	y	z	Total
	-0.567	-0.467	0.000	0.735
CHELPG
AIM
ESP

	x	y	z
x	14.665	2.671	0.000
y	2.671	9.875	0.000
z	0.000	0.000	4.972

<r²>	218.795
(<r²>)^1/2	14.792

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

using model chemistry: B1B95/6-31G

States and conformations

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