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	hartrees
Energy at 0K	-231.607339
Energy at 298.15K	-231.616564
Nuclear repulsion energy	212.201387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3184	0.48
2	A'	3387	3134	7.17
3	A'	3368	3117	3.93
4	A'	3321	3073	3.35
5	A'	3299	3052	9.23
6	A'	3291	3045	25.52
7	A'	3214	2973	3.02
8	A'	3191	2952	3.12
9	A'	1750	1619	8.07
10	A'	1718	1589	2.56
11	A'	1652	1529	3.29
12	A'	1612	1491	2.15
13	A'	1545	1429	8.53
14	A'	1528	1414	1.90
15	A'	1466	1357	4.54
16	A'	1463	1354	15.72
17	A'	1367	1265	1.06
18	A'	1346	1245	4.59
19	A'	1203	1113	0.53
20	A'	1118	1035	3.37
21	A'	1085	1004	1.25
22	A'	956	885	2.10
23	A'	824	762	2.20
24	A'	724	669	1.81
25	A'	423	391	0.19
26	A'	286	264	1.96
27	A'	191	176	0.30
28	A"	3383	3130	3.06
29	A"	3274	3029	2.50
30	A"	1651	1527	2.79
31	A"	1366	1264	0.01
32	A"	1160	1074	1.22
33	A"	1072	992	6.41
34	A"	1015	939	0.99
35	A"	918	849	18.74
36	A"	850	786	0.02
37	A"	782	723	5.36
38	A"	634	587	14.71
39	A"	367	340	0.02
40	A"	287	266	0.00
41	A"	112	103	0.21
42	A"	24	22	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.097	1.298	0.000
C2	-1.247	0.584	0.000
H3	0.038	2.253	0.000
C4	0.000	1.145	0.000
H5	1.397	-0.601	0.000
C6	1.346	0.502	0.000
H7	3.491	0.725	0.000
H8	2.504	2.322	0.000
C9	2.503	1.217	0.000
H10	-2.415	-1.002	0.888
H11	-2.415	-1.002	-0.888
C12	-1.749	-0.883	0.000
H13	-1.249	-3.022	0.000
H14	-0.064	-2.020	-0.902
H15	-0.064	-2.020	0.902
C16	-0.707	-2.054	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.1101	2.3390	2.1026	3.9772	3.5338	5.6177	4.7133	4.6008	2.4864	2.4864	2.2090	4.4027	3.9949	3.9949	3.6289
C2	1.1101		2.1063	1.3671	2.8979	2.5942	4.7405	4.1337	3.8032	2.1612	2.1612	1.5511	3.6062	2.9995	2.9995	2.6929
H3	2.3390	2.1063		1.1089	3.1611	2.1856	3.7758	2.4664	2.6735	4.1719	4.1719	3.6100	5.4296	4.3688	4.3688	4.3708
C4	2.1026	1.3671	1.1089		2.2362	1.4917	3.5165	2.7668	2.5042	3.3513	3.3513	2.6782	4.3497	3.2918	3.2918	3.2757
H5	3.9772	2.8979	3.1611	2.2362		1.1038	2.4788	3.1253	2.1282	3.9353	3.9353	3.1594	3.5864	2.2281	2.2281	2.5571
C6	3.5338	2.5942	2.1856	1.4917	1.1038		2.1572	2.1574	1.3607	4.1469	4.1469	3.3909	4.3757	3.0270	3.0270	3.2779
H7	5.6177	4.7405	3.7758	3.5165	2.4788	2.1572		1.8772	1.1039	6.2179	6.2179	5.4821	6.0424	4.5821	4.5821	5.0349
H8	4.7133	4.1337	2.4664	2.7668	3.1253	2.1574	1.8772		1.1045	6.0029	6.0029	5.3256	6.5297	5.1249	5.1249	5.4273
C9	4.6008	3.8032	2.6735	2.5042	2.1282	1.3607	1.1039	1.1045		5.4686	5.4686	4.7430	5.6610	4.2295	4.2295	4.5832
H10	2.4864	2.1612	4.1719	3.3513	3.9353	4.1469	6.2179	6.0029	5.4686		1.7767	1.1166	2.4960	3.1255	2.5622	2.1941
H11	2.4864	2.1612	4.1719	3.3513	3.9353	4.1469	6.2179	6.0029	5.4686	1.7767		1.1166	2.4960	2.5622	3.1255	2.1941
C12	2.2090	1.5511	3.6100	2.6782	3.1594	3.3909	5.4821	5.3256	4.7430	1.1166	1.1166		2.1965	2.2240	2.2240	1.5675
H13	4.4027	3.6062	5.4296	4.3497	3.5864	4.3757	6.0424	6.5297	5.6610	2.4960	2.4960	2.1965		1.7940	1.7940	1.1093
H14	3.9949	2.9995	4.3688	3.2918	2.2281	3.0270	4.5821	5.1249	4.2295	3.1255	2.5622	2.2240	1.7940		1.8034	1.1078
H15	3.9949	2.9995	4.3688	3.2918	2.2281	3.0270	4.5821	5.1249	4.2295	2.5622	3.1255	2.2240	1.7940	1.8034		1.1078
C16	3.6289	2.6929	4.3708	3.2757	2.5571	3.2779	5.0349	5.4273	4.5832	2.1941	2.1941	1.5675	1.1093	1.1078	1.1078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.769	H1	C2	C12	111.134
C2	C4	H3	116.183	C2	C4	C6	130.260
C2	C12	H10	107.089	C2	C12	H11	107.089
C2	C12	C16	119.418	H3	C4	C6	113.557
C4	C2	C12	133.097	C4	C6	H5	118.216
C4	C6	C9	122.724	H5	C6	C9	119.060
C6	C9	H7	121.804	C6	C9	H8	121.770
H7	C9	H8	116.426	H10	C12	H11	105.426
H10	C12	C16	108.489	H11	C12	C16	108.489
C12	C16	H13	109.088	C12	C16	H14	111.306
C12	C16	H15	111.306	H13	C16	H14	108.031
H13	C16	H15	108.031	H14	C16	H15	108.968

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

using model chemistry: BLYP/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	0.069
2	C	-0.072
3	H	0.071
4	C	-0.088
5	H	0.078
6	C	-0.082
7	H	0.073
8	H	0.071
9	C	-0.153
10	H	0.076
11	H	0.076
12	C	-0.131
13	H	0.073
14	H	0.074
15	H	0.074
16	C	-0.211

	x	y	z	Total
	-0.428	-0.362	0.000	0.560
CHELPG
AIM
ESP

	x	y	z
x	9.957	1.902	0.000
y	1.902	5.969	0.000
z	0.000	0.000	2.368

<r²>	224.922
(<r²>)^1/2	14.997

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

using model chemistry: BLYP/STO-3G

States and conformations

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