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	hartrees
Energy at 0K	-234.527785
Energy at 298.15K	-234.537654
Nuclear repulsion energy	216.257444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3118	20.53
2	A'	3228	3089	3.67
3	A'	3169	3032	10.77
4	A'	3158	3022	36.58
5	A'	3135	2999	2.93
6	A'	3133	2997	40.92
7	A'	3062	2929	20.39
8	A'	3014	2883	31.88
9	A'	1743	1668	12.09
10	A'	1683	1610	1.63
11	A'	1538	1471	7.75
12	A'	1494	1429	1.66
13	A'	1490	1426	17.64
14	A'	1439	1377	3.78
15	A'	1416	1355	0.25
16	A'	1406	1345	8.60
17	A'	1333	1276	0.44
18	A'	1320	1263	9.71
19	A'	1190	1139	0.64
20	A'	1088	1041	5.15
21	A'	1061	1015	2.75
22	A'	945	904	2.96
23	A'	822	786	5.16
24	A'	721	690	1.87
25	A'	424	406	0.44
26	A'	280	268	2.52
27	A'	189	181	0.36
28	A"	3145	3008	27.42
29	A"	3037	2905	19.90
30	A"	1530	1464	6.83
31	A"	1315	1258	0.19
32	A"	1111	1063	3.55
33	A"	1050	1005	10.62
34	A"	998	954	2.04
35	A"	924	884	47.61
36	A"	840	804	1.99
37	A"	768	735	2.32
38	A"	631	604	26.04
39	A"	391	374	0.00
40	A"	305	292	0.01
41	A"	122	117	0.19
42	A"	81	77	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	-2.056	1.260	0.000
C2	-1.224	0.553	0.000
H3	0.023	2.205	0.000
C4	0.000	1.114	0.000
H5	1.396	-0.579	0.000
C6	1.322	0.503	0.000
H7	3.432	0.749	0.000
H8	2.438	2.311	0.000
C9	2.454	1.222	0.000
H10	-2.374	-0.986	0.869
H11	-2.374	-0.986	-0.869
C12	-1.706	-0.872	0.000
H13	-1.232	-2.978	0.000
H14	-0.060	-2.000	-0.888
H15	-0.060	-2.000	0.888
C16	-0.701	-2.020	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0917	2.2829	2.0608	3.9110	3.4610	5.5111	4.6147	4.5097	2.4296	2.4296	2.1609	4.3179	3.9240	3.9240	3.5490
C2	1.0917		2.0703	1.3470	2.8541	2.5464	4.6603	4.0625	3.7388	2.1079	2.1079	1.5037	3.5309	2.9424	2.9424	2.6252
H3	2.2829	2.0703		1.0916	3.1049	2.1411	3.7071	2.4177	2.6226	4.0843	4.0843	3.5294	5.3331	4.2984	4.2984	4.2865
C4	2.0608	1.3470	1.0916		2.1944	1.4558	3.4510	2.7159	2.4563	3.2863	3.2863	2.6179	4.2736	3.2382	3.2382	3.2111
H5	3.9110	2.8541	3.1049	2.1944		1.0853	2.4313	3.0725	2.0897	3.8894	3.8894	3.1151	3.5578	2.2191	2.2191	2.5434
C6	3.4610	2.5464	2.1411	1.4558	1.0853		2.1244	2.1244	1.3414	4.0777	4.0777	3.3250	4.3175	2.9937	2.9937	3.2335
H7	5.5111	4.6603	3.7071	3.4510	2.4313	2.1244		1.8510	1.0862	6.1211	6.1211	5.3872	5.9702	4.5318	4.5318	4.9743
H8	4.6147	4.0625	2.4177	2.7159	3.0725	2.1244	1.8510		1.0885	5.8971	5.8971	5.2250	6.4375	5.0604	5.0604	5.3483
C9	4.5097	3.7388	2.6226	2.4563	2.0897	1.3414	1.0862	1.0885		5.3794	5.3794	4.6572	5.5884	4.1821	4.1821	4.5236
H10	2.4296	2.1079	4.0843	3.2863	3.8894	4.0777	6.1211	5.8971	5.3794		1.7377	1.1018	2.4550	3.0766	2.5257	2.1499
H11	2.4296	2.1079	4.0843	3.2863	3.8894	4.0777	6.1211	5.8971	5.3794	1.7377		1.1018	2.4550	2.5257	3.0766	2.1499
C12	2.1609	1.5037	3.5294	2.6179	3.1151	3.3250	5.3872	5.2250	4.6572	1.1018	1.1018		2.1589	2.1835	2.1835	1.5256
H13	4.3179	3.5309	5.3331	4.2736	3.5578	4.3175	5.9702	6.4375	5.5884	2.4550	2.4550	2.1589		1.7662	1.7662	1.0958
H14	3.9240	2.9424	4.2984	3.2382	2.2191	2.9937	4.5318	5.0604	4.1821	3.0766	2.5257	2.1835	1.7662		1.7761	1.0951
H15	3.9240	2.9424	4.2984	3.2382	2.2191	2.9937	4.5318	5.0604	4.1821	2.5257	3.0766	2.1835	1.7662	1.7761		1.0951
C16	3.5490	2.6252	4.2865	3.2111	2.5434	3.2335	4.9743	5.3483	4.5236	2.1499	2.1499	1.5256	1.0958	1.0951	1.0951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.957	H1	C2	C12	111.747
C2	C4	H3	115.809	C2	C4	C6	130.572
C2	C12	H10	106.988	C2	C12	H11	106.988
C2	C12	C16	120.124	H3	C4	C6	113.618
C4	C2	C12	133.296	C4	C6	H5	118.712
C4	C6	C9	122.786	H5	C6	C9	118.502
C6	C9	H7	121.761	C6	C9	H8	121.574
H7	C9	H8	116.665	H10	C12	H11	104.101
H10	C12	C16	108.748	H11	C12	C16	108.748
C12	C16	H13	109.796	C12	C16	H14	111.802
C12	C16	H15	111.802	H13	C16	H14	107.438
H13	C16	H15	107.438	H14	C16	H15	108.372

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.151	0.096
2	C	-0.145	-0.195
3	H	0.148	0.151
4	C	-0.161	-0.232
5	H	0.157	0.106
6	C	-0.082	0.032
7	H	0.165	0.176
8	H	0.163	0.184
9	C	-0.407	-0.470
10	H	0.177	-0.007
11	H	0.177	-0.007
12	C	-0.347	0.238
13	H	0.170	0.072
14	H	0.179	0.095
15	H	0.179	0.095
16	C	-0.523	-0.334

	x	y	z	Total
	-0.549	-0.460	0.000	0.716
CHELPG
AIM
ESP	-0.515	-0.436	0.000	0.675

<r²>	219.302
(<r²>)^1/2	14.809

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

using model chemistry: B3PW91/6-31G*

States and conformations

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