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	hartrees
Energy at 0K	-233.007822
Energy at 298.15K	-233.018022
Nuclear repulsion energy	216.808428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3083	22.99
2	A'	3386	3062	2.61
3	A'	3316	2999	37.33
4	A'	3308	2991	9.12
5	A'	3287	2972	9.52
6	A'	3244	2933	60.65
7	A'	3186	2881	27.63
8	A'	3159	2856	40.84
9	A'	1883	1702	17.04
10	A'	1799	1626	6.18
11	A'	1638	1481	6.08
12	A'	1602	1448	6.49
13	A'	1600	1447	10.36
14	A'	1551	1403	3.75
15	A'	1523	1377	1.56
16	A'	1513	1368	8.78
17	A'	1438	1300	0.38
18	A'	1413	1278	9.68
19	A'	1262	1141	0.67
20	A'	1160	1049	3.86
21	A'	1118	1011	3.54
22	A'	994	899	2.17
23	A'	854	772	3.33
24	A'	763	690	3.72
25	A'	454	410	0.89
26	A'	298	270	2.54
27	A'	202	182	0.28
28	A"	3261	2949	45.53
29	A"	3179	2874	21.64
30	A"	1627	1471	6.99
31	A"	1415	1280	1.12
32	A"	1207	1092	4.63
33	A"	1145	1036	10.70
34	A"	1111	1004	0.67
35	A"	1063	961	74.27
36	A"	908	821	8.17
37	A"	826	747	0.55
38	A"	679	614	35.79
39	A"	422	382	0.35
40	A"	328	296	0.12
41	A"	99	89	0.43
42	A"	72	65	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	-2.029	1.267	0.000
C2	-1.211	0.563	0.000
H3	0.024	2.195	0.000
C4	0.000	1.117	0.000
H5	1.407	-0.572	0.000
C6	1.334	0.497	0.000
H7	3.418	0.736	0.000
H8	2.441	2.287	0.000
C9	2.453	1.210	0.000
H10	-2.365	-0.965	0.864
H11	-2.365	-0.965	-0.864
C12	-1.709	-0.863	0.000
H13	-1.263	-2.962	0.000
H14	-0.085	-2.015	-0.881
H15	-0.085	-2.015	0.881
C16	-0.717	-2.023	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0800	2.2534	2.0348	3.8982	3.4500	5.4735	4.5848	4.4829	2.4173	2.4173	2.1542	4.2981	3.9154	3.9154	3.5424
C2	1.0800		2.0470	1.3313	2.8537	2.5453	4.6324	4.0380	3.7207	2.1007	2.1007	1.5105	3.5250	2.9477	2.9477	2.6326
H3	2.2534	2.0470		1.0791	3.0942	2.1444	3.6947	2.4183	2.6214	4.0549	4.0549	3.5155	5.3154	4.3028	4.3028	4.2831
C4	2.0348	1.3313	1.0791		2.1986	1.4705	3.4396	2.7069	2.4551	3.2668	3.2668	2.6155	4.2694	3.2541	3.2541	3.2205
H5	3.8982	2.8537	3.0942	2.1986		1.0723	2.3992	3.0404	2.0666	3.8897	3.8897	3.1303	3.5832	2.2545	2.2545	2.5726
C6	3.4500	2.5453	2.1444	1.4705	1.0723		2.0983	2.1044	1.3271	4.0698	4.0698	3.3333	4.3252	3.0164	3.0164	3.2494
H7	5.4735	4.6324	3.6947	3.4396	2.3992	2.0983		1.8335	1.0753	6.0897	6.0897	5.3713	5.9655	4.5403	4.5403	4.9714
H8	4.5848	4.0380	2.4183	2.7069	3.0404	2.1044	1.8335		1.0772	5.8665	5.8665	5.2102	6.4239	5.0655	5.0655	5.3431
C9	4.4829	3.7207	2.6214	2.4551	2.0666	1.3271	1.0753	1.0772		5.3563	5.3563	4.6502	5.5868	4.1972	4.1972	4.5281
H10	2.4173	2.1007	4.0549	3.2668	3.8897	4.0698	6.0897	5.8665	5.3563		1.7280	1.0892	2.4386	3.0571	2.5101	2.1401
H11	2.4173	2.1007	4.0549	3.2668	3.8897	4.0698	6.0897	5.8665	5.3563	1.7280		1.0892	2.4386	2.5101	3.0571	2.1401
C12	2.1542	1.5105	3.5155	2.6155	3.1303	3.3333	5.3713	5.2102	4.6502	1.0892	1.0892		2.1458	2.1778	2.1778	1.5266
H13	4.2981	3.5250	5.3154	4.2694	3.5832	4.3252	5.9655	6.4239	5.5868	2.4386	2.4386	2.1458		1.7497	1.7497	1.0858
H14	3.9154	2.9477	4.3028	3.2541	2.2545	3.0164	4.5403	5.0655	4.1972	3.0571	2.5101	2.1778	1.7497		1.7622	1.0847
H15	3.9154	2.9477	4.3028	3.2541	2.2545	3.0164	4.5403	5.0655	4.1972	2.5101	3.0571	2.1778	1.7497	1.7622		1.0847
C16	3.5424	2.6326	4.2831	3.2205	2.5726	3.2494	4.9714	5.3431	4.5281	2.1401	2.1401	1.5266	1.0858	1.0847	1.0847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.702	H1	C2	C12	111.443
C2	C4	H3	115.862	C2	C4	C6	130.516
C2	C12	H10	106.692	C2	C12	H11	106.692
C2	C12	C16	120.183	H3	C4	C6	113.622
C4	C2	C12	133.856	C4	C6	H5	118.848
C4	C6	C9	122.618	H5	C6	C9	118.534
C6	C9	H7	121.367	C6	C9	H8	121.809
H7	C9	H8	116.824	H10	C12	H11	104.981
H10	C12	C16	108.645	H11	C12	C16	108.645
C12	C16	H13	109.292	C12	C16	H14	111.916
C12	C16	H15	111.916	H13	C16	H14	107.438
H13	C16	H15	107.438	H14	C16	H15	108.644

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

using model chemistry: HF/6-31+G**

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	CHELPG	ESP
1	H	0.140	0.120	0.104
2	C	-0.088	-0.338	-0.225
3	H	0.144	0.098	0.174
4	C	-0.140	-0.117	-0.283
5	H	0.150	0.110	0.125
6	C	-0.103	0.054	0.049
7	H	0.144	0.169	0.197
8	H	0.138	0.203	0.222
9	C	-0.295	-0.507	-0.549
10	H	0.135	-0.095	-0.040
11	H	0.135	-0.095	-0.040
12	C	-0.301	0.466	0.345
13	H	0.135	-0.025	0.046
14	H	0.130	-0.020	0.076
15	H	0.130	-0.020	0.076
16	C	-0.455	-0.002	-0.276

	x	y	z	Total
	-0.528	-0.486	0.000	0.717
CHELPG
AIM
ESP	-0.465	-0.430	0.000	0.633

	x	y	z
x	15.522	2.972	0.000
y	2.972	10.347	0.000
z	0.000	0.000	7.409

<r²>	219.961
(<r²>)^1/2	14.831

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

using model chemistry: HF/6-31+G**

States and conformations

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