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	hartrees
Energy at 0K	-234.279171
Energy at 298.15K	-234.288883
Nuclear repulsion energy	215.153178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3128	19.17
2	A'	3143	3091	5.12
3	A'	3091	3040	9.72
4	A'	3076	3025	37.34
5	A'	3059	3009	37.15
6	A'	3052	3002	4.56
7	A'	2989	2940	19.42
8	A'	2934	2885	30.67
9	A'	1678	1650	12.57
10	A'	1625	1599	1.60
11	A'	1494	1470	7.97
12	A'	1450	1426	1.05
13	A'	1446	1422	20.13
14	A'	1392	1369	3.12
15	A'	1373	1350	0.63
16	A'	1361	1338	8.62
17	A'	1294	1273	0.48
18	A'	1282	1261	10.79
19	A'	1160	1141	0.57
20	A'	1057	1040	5.20
21	A'	1032	1015	2.80
22	A'	922	907	2.99
23	A'	803	790	5.82
24	A'	704	692	1.37
25	A'	413	406	0.37
26	A'	272	268	2.37
27	A'	187	184	0.37
28	A"	3069	3019	24.91
29	A"	2954	2905	18.77
30	A"	1485	1461	6.50
31	A"	1273	1252	0.14
32	A"	1074	1056	3.46
33	A"	1012	995	10.43
34	A"	953	937	2.14
35	A"	873	859	41.99
36	A"	813	799	1.33
37	A"	744	732	2.47
38	A"	613	602	23.95
39	A"	380	373	0.00
40	A"	296	291	0.00
41	A"	124	122	0.24
42	A"	82	81	0.33

Atom	x (Å)	y (Å)	z (Å)
H1	-2.073	1.263	0.000
C2	-1.235	0.551	0.000
H3	0.021	2.218	0.000
C4	0.000	1.118	0.000
H5	1.398	-0.583	0.000
C6	1.323	0.508	0.000
H7	3.450	0.758	0.000
H8	2.445	2.329	0.000
C9	2.465	1.233	0.000
H10	-2.386	-0.998	0.874
H11	-2.386	-0.998	-0.874
C12	-1.712	-0.879	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		1.0999	2.3019	2.0782	3.9316	3.4791	5.5461	4.6427	4.5377	2.4441	2.4441	2.1726	4.3426	3.9441	3.9441	3.5669
C2	1.0999		2.0867	1.3583	2.8667	2.5580	4.6891	4.0871	3.7614	2.1191	2.1191	1.5081	3.5477	2.9540	2.9540	2.6346
H3	2.3019	2.0867		1.1001	3.1207	2.1486	3.7261	2.4266	2.6339	4.1111	4.1111	3.5489	5.3615	4.3157	4.3157	4.3062
C4	2.0782	1.3583	1.1001		2.2017	1.4568	3.4686	2.7292	2.4672	3.3067	3.3067	2.6302	4.2933	3.2475	3.2475	3.2223
H5	3.9316	2.8667	3.1207	2.2017		1.0937	2.4513	3.0951	2.1061	3.9061	3.9061	3.1238	3.5660	2.2182	2.2182	2.5459
C6	3.4791	2.5580	2.1486	1.4568	1.0937		2.1415	2.1394	1.3523	4.0977	4.0977	3.3368	4.3342	3.0000	3.0000	3.2429
H7	5.5461	4.6891	3.7261	3.4686	2.4513	2.1415		1.8649	1.0939	6.1571	6.1571	5.4151	5.9977	4.5488	4.5488	4.9968
H8	4.6427	4.0871	2.4266	2.7292	3.0951	2.1394	1.8649		1.0965	5.9314	5.9314	5.2515	6.4694	5.0808	5.0808	5.3730
C9	4.5377	3.7614	2.6339	2.4672	2.1061	1.3523	1.0939	1.0965		5.4104	5.4104	4.6800	5.6141	4.1965	4.1965	4.5428
H10	2.4441	2.1191	4.1111	3.3067	3.9061	4.0977	6.1571	5.9314	5.4104		1.7479	1.1104	2.4701	3.0960	2.5418	2.1623
H11	2.4441	2.1191	4.1111	3.3067	3.9061	4.0977	6.1571	5.9314	5.4104	1.7479		1.1104	2.4701	2.5418	3.0960	2.1623
C12	2.1726	1.5081	3.5489	2.6302	3.1238	3.3368	5.4151	5.2515	4.6800	1.1104	1.1104		2.1718	2.1949	2.1949	1.5321
H13	4.3426	3.5477	5.3615	4.2933	3.5660	4.3342	5.9977	6.4694	5.6141	2.4701	2.4701	2.1718		1.7790	1.7790	1.1035
H14	3.9441	2.9540	4.3157	3.2475	2.2182	3.0000	4.5488	5.0808	4.1965	3.0960	2.5418	2.1949	1.7790		1.7876	1.1030
H15	3.9441	2.9540	4.3157	3.2475	2.2182	3.0000	4.5488	5.0808	4.1965	2.5418	3.0960	2.1949	1.7790	1.7876		1.1030
C16	3.5669	2.6346	4.3062	3.2223	2.5459	3.2429	4.9968	5.3730	4.5428	2.1623	2.1623	1.5321	1.1035	1.1030	1.1030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.032	H1	C2	C12	111.879
C2	C4	H3	115.764	C2	C4	C6	130.614
C2	C12	H10	107.072	C2	C12	H11	107.072
C2	C12	C16	120.132	H3	C4	C6	113.622
C4	C2	C12	133.088	C4	C6	H5	118.675
C4	C6	C9	122.837	H5	C6	C9	118.488
C6	C9	H7	121.844	C6	C9	H8	121.428
H7	C9	H8	116.728	H10	C12	H11	103.819
H10	C12	C16	108.777	H11	C12	C16	108.777
C12	C16	H13	109.913	C12	C16	H14	111.775
C12	C16	H15	111.775	H13	C16	H14	107.464
H13	C16	H15	107.464	H14	C16	H15	108.259

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

using model chemistry: PBEPBEultrafine/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	0.775
CHELPG
AIM
ESP

	x	y	z
x	15.345	2.721	0.000
y	2.721	10.435	0.000
z	0.000	0.000	5.283

<r²>	221.264
(<r²>)^1/2	14.875

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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