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	hartrees
Energy at 0K	-234.279187
Energy at 298.15K	-234.288914
Nuclear repulsion energy	215.150552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3135	19.24
2	A'	3144	3099	5.04
3	A'	3091	3047	9.67
4	A'	3076	3032	37.39
5	A'	3060	3016	36.94
6	A'	3052	3009	4.59
7	A'	2990	2947	19.48
8	A'	2933	2891	30.81
9	A'	1678	1654	12.62
10	A'	1626	1602	1.61
11	A'	1495	1474	7.87
12	A'	1449	1428	1.72
13	A'	1445	1424	19.46
14	A'	1393	1373	3.17
15	A'	1373	1354	0.56
16	A'	1361	1341	8.64
17	A'	1294	1275	0.48
18	A'	1282	1264	10.84
19	A'	1161	1144	0.57
20	A'	1058	1043	5.08
21	A'	1033	1018	2.86
22	A'	922	909	3.00
23	A'	803	792	5.77
24	A'	704	694	1.40
25	A'	414	408	0.36
26	A'	275	271	2.36
27	A'	187	184	0.37
28	A"	3070	3026	24.91
29	A"	2952	2910	18.84
30	A"	1487	1466	6.47
31	A"	1273	1255	0.14
32	A"	1074	1059	3.52
33	A"	1013	998	10.48
34	A"	953	940	2.14
35	A"	873	861	41.95
36	A"	813	802	1.29
37	A"	745	734	2.53
38	A"	613	604	23.92
39	A"	381	376	0.00
40	A"	298	294	0.00
41	A"	127	125	0.22
42	A"	82	81	0.37

Atom	x (Å)	y (Å)	z (Å)
H1	-2.073	1.263	0.000
C2	-1.234	0.551	0.000
H3	0.021	2.217	0.000
C4	0.000	1.118	0.000
H5	1.399	-0.583	0.000
C6	1.323	0.508	0.000
H7	3.450	0.759	0.000
H8	2.446	2.330	0.000
C9	2.465	1.233	0.000
H10	-2.387	-0.998	0.874
H11	-2.387	-0.998	-0.874
C12	-1.712	-0.880	0.000
H13	-1.227	-2.997	0.000
H14	-0.052	-2.004	-0.894
H15	-0.052	-2.004	0.894
C16	-0.698	-2.028	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0998	2.3019	2.0781	3.9320	3.4790	5.5460	4.6430	4.5377	2.4436	2.4436	2.1724	4.3425	3.9436	3.9436	3.5666
C2	1.0998		2.0867	1.3583	2.8671	2.5580	4.6890	4.0874	3.7615	2.1189	2.1189	1.5081	3.5477	2.9535	2.9535	2.6344
H3	2.3019	2.0867		1.1001	3.1208	2.1485	3.7261	2.4268	2.6339	4.1109	4.1109	3.5490	5.3616	4.3154	4.3154	4.3063
C4	2.0781	1.3583	1.1001		2.2019	1.4568	3.4686	2.7295	2.4673	3.3067	3.3067	2.6303	4.2934	3.2472	3.2472	3.2224
H5	3.9320	2.8671	3.1208	2.2019		1.0938	2.4507	3.0950	2.1059	3.9071	3.9071	3.1247	3.5669	2.2188	2.2188	2.5469
C6	3.4790	2.5580	2.1485	1.4568	1.0938		2.1414	2.1395	1.3523	4.0981	4.0981	3.3372	4.3346	3.0001	3.0001	3.2434
H7	5.5460	4.6890	3.7261	3.4686	2.4507	2.1414		1.8649	1.0939	6.1574	6.1574	5.4154	5.9981	4.5490	4.5490	4.9973
H8	4.6430	4.0874	2.4268	2.7295	3.0950	2.1395	1.8649		1.0965	5.9318	5.9318	5.2519	6.4699	5.0810	5.0810	5.3736
C9	4.5377	3.7615	2.6339	2.4673	2.1059	1.3523	1.0939	1.0965		5.4107	5.4107	4.6804	5.6145	4.1967	4.1967	4.5433
H10	2.4436	2.1189	4.1109	3.3067	3.9071	4.0981	6.1574	5.9318	5.4107		1.7479	1.1105	2.4706	3.0961	2.5420	2.1625
H11	2.4436	2.1189	4.1109	3.3067	3.9071	4.0981	6.1574	5.9318	5.4107	1.7479		1.1105	2.4706	2.5420	3.0961	2.1625
C12	2.1724	1.5081	3.5490	2.6303	3.1247	3.3372	5.4154	5.2519	4.6804	1.1105	1.1105		2.1719	2.1947	2.1947	1.5319
H13	4.3425	3.5477	5.3616	4.2934	3.5669	4.3346	5.9981	6.4699	5.6145	2.4706	2.4706	2.1719		1.7792	1.7792	1.1035
H14	3.9436	2.9535	4.3154	3.2472	2.2188	3.0001	4.5490	5.0810	4.1967	3.0961	2.5420	2.1947	1.7792		1.7875	1.1030
H15	3.9436	2.9535	4.3154	3.2472	2.2188	3.0001	4.5490	5.0810	4.1967	2.5420	3.0961	2.1947	1.7792	1.7875		1.1030
C16	3.5666	2.6344	4.3063	3.2224	2.5469	3.2434	4.9973	5.3736	4.5433	2.1625	2.1625	1.5319	1.1035	1.1030	1.1030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.028	H1	C2	C12	111.868
C2	C4	H3	115.770	C2	C4	C6	130.619
C2	C12	H10	107.055	C2	C12	H11	107.055
C2	C12	C16	120.127	H3	C4	C6	113.611
C4	C2	C12	133.104	C4	C6	H5	118.694
C4	C6	C9	122.845	H5	C6	C9	118.461
C6	C9	H7	121.837	C6	C9	H8	121.437
H7	C9	H8	116.727	H10	C12	H11	103.812
H10	C12	C16	108.799	H11	C12	C16	108.799
C12	C16	H13	109.930	C12	C16	H14	111.766
C12	C16	H15	111.766	H13	C16	H14	107.474
H13	C16	H15	107.474	H14	C16	H15	108.241

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

using model chemistry: PBEPBE/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	0.132
2	C	-0.124
3	H	0.126
4	C	-0.138
5	H	0.134
6	C	-0.059
7	H	0.150
8	H	0.147
9	C	-0.378
10	H	0.166
11	H	0.166
12	C	-0.327
13	H	0.158
14	H	0.170
15	H	0.170
16	C	-0.495

	x	y	z	Total
	-0.593	-0.500	0.000	0.776
CHELPG
AIM
ESP

	x	y	z
x	15.347	2.722	0.000
y	2.722	10.436	0.000
z	0.000	0.000	5.283

<r²>	221.283
(<r²>)^1/2	14.876

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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