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	hartrees
Energy at 0K	-234.342987
Energy at 298.15K	-234.352723
Nuclear repulsion energy	215.542979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3132	17.40
2	A'	3122	3094	3.91
3	A'	3067	3040	12.90
4	A'	3063	3035	30.23
5	A'	3040	3013	36.41
6	A'	3039	3011	6.18
7	A'	2973	2946	20.27
8	A'	2925	2898	27.92
9	A'	1659	1644	15.14
10	A'	1605	1591	2.68
11	A'	1464	1451	8.53
12	A'	1425	1412	8.01
13	A'	1413	1400	18.28
14	A'	1367	1355	3.88
15	A'	1353	1341	1.07
16	A'	1341	1329	4.85
17	A'	1278	1266	0.61
18	A'	1264	1253	11.37
19	A'	1148	1137	0.65
20	A'	1047	1038	5.41
21	A'	1022	1013	2.79
22	A'	913	904	3.57
23	A'	796	788	7.40
24	A'	702	695	1.50
25	A'	414	410	0.38
26	A'	275	272	2.37
27	A'	184	182	0.32
28	A"	3049	3021	25.71
29	A"	2940	2913	16.37
30	A"	1456	1443	8.33
31	A"	1259	1248	0.30
32	A"	1061	1051	4.49
33	A"	1007	998	13.06
34	A"	953	944	2.21
35	A"	879	871	44.25
36	A"	807	799	2.34
37	A"	740	733	1.69
38	A"	611	605	29.33
39	A"	377	373	0.03
40	A"	291	288	0.03
41	A"	126	125	0.32
42	A"	78	77	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	-2.067	1.264	0.000
C2	-1.231	0.553	0.000
H3	0.021	2.215	0.000
C4	0.000	1.117	0.000
H5	1.394	-0.582	0.000
C6	1.321	0.507	0.000
H7	3.442	0.747	0.000
H8	2.444	2.321	0.000
C9	2.462	1.227	0.000
H10	-2.382	-0.990	0.871
H11	-2.382	-0.990	-0.871
C12	-1.708	-0.875	0.000
H13	-1.229	-2.990	0.000
H14	-0.054	-2.005	-0.892
H15	-0.054	-2.005	0.892
C16	-0.699	-2.026	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0976	2.2948	2.0726	3.9231	3.4718	5.5336	4.6333	4.5291	2.4368	2.4368	2.1691	4.3359	3.9409	3.9409	3.5631
C2	1.0976		2.0811	1.3546	2.8604	2.5526	4.6772	4.0780	3.7537	2.1130	2.1130	1.5056	3.5432	2.9531	2.9531	2.6332
H3	2.2948	2.0811		1.0979	3.1163	2.1466	3.7228	2.4251	2.6333	4.0997	4.0997	3.5412	5.3536	4.3136	4.3136	4.3017
C4	2.0726	1.3546	1.0979		2.1984	1.4551	3.4618	2.7238	2.4639	3.2979	3.2979	2.6246	4.2879	3.2474	3.2474	3.2202
H5	3.9231	2.8604	3.1163	2.1984		1.0917	2.4412	3.0865	2.1000	3.8972	3.8972	3.1161	3.5615	2.2173	2.2173	2.5426
C6	3.4718	2.5526	2.1466	1.4551	1.0917		2.1346	2.1329	1.3485	4.0882	4.0882	3.3294	4.3286	2.9990	2.9990	3.2396
H7	5.5336	4.6772	3.7228	3.4618	2.4412	2.1346		1.8634	1.0914	6.1398	6.1398	5.3994	5.9826	4.5376	4.5376	4.9834
H8	4.6333	4.0780	2.4251	2.7238	3.0865	2.1329	1.8634		1.0941	5.9168	5.9168	5.2392	6.4574	5.0735	5.0735	5.3634
C9	4.5291	3.7537	2.6333	2.4639	2.1000	1.3485	1.0914	1.0941		5.3976	5.3976	4.6692	5.6041	4.1909	4.1909	4.5349
H10	2.4368	2.1130	4.0997	3.2979	3.8972	4.0882	6.1398	5.9168	5.3976		1.7430	1.1078	2.4677	3.0916	2.5396	2.1603
H11	2.4368	2.1130	4.0997	3.2979	3.8972	4.0882	6.1398	5.9168	5.3976	1.7430		1.1078	2.4677	2.5396	3.0916	2.1603
C12	2.1691	1.5056	3.5412	2.6246	3.1161	3.3294	5.3994	5.2392	4.6692	1.1078	1.1078		2.1684	2.1921	2.1921	1.5305
H13	4.3359	3.5432	5.3536	4.2879	3.5615	4.3286	5.9826	6.4574	5.6041	2.4677	2.4677	2.1684		1.7744	1.7744	1.1009
H14	3.9409	2.9531	4.3136	3.2474	2.2173	2.9990	4.5376	5.0735	4.1909	3.0916	2.5396	2.1921	1.7744		1.7835	1.1005
H15	3.9409	2.9531	4.3136	3.2474	2.2173	2.9990	4.5376	5.0735	4.1909	2.5396	3.0916	2.1921	1.7744	1.7835		1.1005
C16	3.5631	2.6332	4.3017	3.2202	2.5426	3.2396	4.9834	5.3634	4.5349	2.1603	2.1603	1.5305	1.1009	1.1005	1.1005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.993	H1	C2	C12	111.915
C2	C4	H3	115.724	C2	C4	C6	130.561
C2	C12	H10	106.909	C2	C12	H11	106.909
C2	C12	C16	120.287	H3	C4	C6	113.715
C4	C2	C12	133.093	C4	C6	H5	118.659
C4	C6	C9	122.956	H5	C6	C9	118.385
C6	C9	H7	121.700	C6	C9	H8	121.309
H7	C9	H8	116.991	H10	C12	H11	103.749
H10	C12	C16	108.879	H11	C12	C16	108.879
C12	C16	H13	109.909	C12	C16	H14	111.812
C12	C16	H15	111.812	H13	C16	H14	107.427
H13	C16	H15	107.427	H14	C16	H15	108.259

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

using model chemistry: PBEPBE/6-311G**

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	0.106
2	C	-0.129
3	H	0.092
4	C	-0.109
5	H	0.103
6	C	-0.116
7	H	0.112
8	H	0.106
9	C	-0.216
10	H	0.136
11	H	0.136
12	C	-0.243
13	H	0.123
14	H	0.134
15	H	0.134
16	C	-0.370

	x	y	z	Total
	-0.616	-0.522	0.000	0.807
CHELPG
AIM
ESP

	x	y	z
x	16.227	2.800	0.000
y	2.800	11.233	0.000
z	0.000	0.000	6.374

<r²>	221.051
(<r²>)^1/2	14.868

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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