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	hartrees
Energy at 0K	-234.616056
Energy at 298.15K	-234.625975
Nuclear repulsion energy	217.040017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3112	16.79
2	A'	3223	3083	2.41
3	A'	3160	3023	33.04
4	A'	3157	3020	6.52
5	A'	3135	3000	3.33
6	A'	3128	2992	39.94
7	A'	3057	2925	19.85
8	A'	3019	2888	28.41
9	A'	1740	1665	14.47
10	A'	1675	1603	2.77
11	A'	1516	1450	8.44
12	A'	1477	1413	8.41
13	A'	1468	1405	15.09
14	A'	1421	1360	4.43
15	A'	1405	1344	1.11
16	A'	1394	1333	5.46
17	A'	1324	1267	0.34
18	A'	1308	1251	10.42
19	A'	1185	1134	0.81
20	A'	1085	1038	5.62
21	A'	1057	1011	2.51
22	A'	942	901	3.68
23	A'	822	786	6.41
24	A'	722	691	2.05
25	A'	426	407	0.46
26	A'	281	269	2.55
27	A'	189	181	0.35
28	A"	3137	3001	27.03
29	A"	3039	2907	16.47
30	A"	1507	1442	8.49
31	A"	1308	1251	0.36
32	A"	1105	1057	4.49
33	A"	1053	1007	12.61
34	A"	1005	962	2.07
35	A"	937	896	50.05
36	A"	839	803	3.32
37	A"	768	735	1.41
38	A"	633	606	31.67
39	A"	392	375	0.08
40	A"	303	290	0.03
41	A"	121	116	0.30
42	A"	77	74	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	-2.047	1.264	0.000
C2	-1.220	0.556	0.000
H3	0.026	2.200	0.000
C4	0.000	1.112	0.000
H5	1.385	-0.584	0.000
C6	1.316	0.496	0.000
H7	3.418	0.729	0.000
H8	2.432	2.293	0.000
C9	2.447	1.207	0.000
H10	-2.366	-0.975	0.866
H11	-2.366	-0.975	-0.866
C12	-1.700	-0.864	0.000
H13	-1.228	-2.964	0.000
H14	-0.060	-1.990	-0.885
H15	-0.060	-1.990	0.885
C16	-0.698	-2.009	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0885	2.2745	2.0529	3.8981	3.4500	5.4917	4.5958	4.4944	2.4219	2.4219	2.1564	4.3067	3.9142	3.9142	3.5404
C2	1.0885		2.0630	1.3411	2.8439	2.5373	4.6419	4.0440	3.7245	2.0995	2.0995	1.4992	3.5204	2.9347	2.9347	2.6181
H3	2.2745	2.0630		1.0883	3.0984	2.1377	3.6980	2.4081	2.6169	4.0688	4.0688	3.5171	5.3147	4.2835	4.2835	4.2715
C4	2.0529	1.3411	1.0883		2.1898	1.4533	3.4398	2.7032	2.4487	3.2721	3.2721	2.6071	4.2576	3.2265	3.2265	3.1988
H5	3.8981	2.8439	3.0984	2.1898		1.0822	2.4203	3.0610	2.0822	3.8698	3.8698	3.0979	3.5351	2.2019	2.2019	2.5244
C6	3.4500	2.5373	2.1377	1.4533	1.0822		2.1150	2.1147	1.3356	4.0590	4.0590	3.3089	4.2954	2.9762	2.9762	3.2149
H7	5.4917	4.6419	3.6980	3.4398	2.4203	2.1150		1.8486	1.0829	6.0923	6.0923	5.3607	5.9358	4.5026	4.5026	4.9442
H8	4.5958	4.0440	2.4081	2.7032	3.0610	2.1147	1.8486		1.0853	5.8694	5.8694	5.1999	6.4057	5.0330	5.0330	5.3202
C9	4.4944	3.7245	2.6169	2.4487	2.0822	1.3356	1.0829	1.0853		5.3552	5.3552	4.6356	5.5597	4.1580	4.1580	4.4987
H10	2.4219	2.0995	4.0688	3.2721	3.8698	4.0590	6.0923	5.8694	5.3552		1.7320	1.0982	2.4496	3.0686	2.5198	2.1451
H11	2.4219	2.0995	4.0688	3.2721	3.8698	4.0590	6.0923	5.8694	5.3552	1.7320		1.0982	2.4496	2.5198	3.0686	2.1451
C12	2.1564	1.4992	3.5171	2.6071	3.0979	3.3089	5.3607	5.1999	4.6356	1.0982	1.0982		2.1523	2.1775	2.1775	1.5215
H13	4.3067	3.5204	5.3147	4.2576	3.5351	4.2954	5.9358	6.4057	5.5597	2.4496	2.4496	2.1523		1.7605	1.7605	1.0922
H14	3.9142	2.9347	4.2835	3.2265	2.2019	2.9762	4.5026	5.0330	4.1580	3.0686	2.5198	2.1775	1.7605		1.7708	1.0918
H15	3.9142	2.9347	4.2835	3.2265	2.2019	2.9762	4.5026	5.0330	4.1580	2.5198	3.0686	2.1775	1.7605	1.7708		1.0918
C16	3.5404	2.6181	4.2715	3.1988	2.5244	3.2149	4.9442	5.3202	4.4987	2.1451	2.1451	1.5215	1.0922	1.0918	1.0918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.934	H1	C2	C12	111.899
C2	C4	H3	115.851	C2	C4	C6	130.414
C2	C12	H10	106.847	C2	C12	H11	106.847
C2	C12	C16	120.153	H3	C4	C6	113.735
C4	C2	C12	133.166	C4	C6	H5	118.732
C4	C6	C9	122.744	H5	C6	C9	118.523
C6	C9	H7	121.619	C6	C9	H8	121.387
H7	C9	H8	116.994	H10	C12	H11	104.109
H10	C12	C16	108.867	H11	C12	C16	108.867
C12	C16	H13	109.773	C12	C16	H14	111.813
C12	C16	H15	111.813	H13	C16	H14	107.432
H13	C16	H15	107.432	H14	C16	H15	108.385

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

using model chemistry: mPW1PW91/6-311G**

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	0.112
2	C	-0.139
3	H	0.102
4	C	-0.121
5	H	0.116
6	C	-0.141
7	H	0.118
8	H	0.113
9	C	-0.217
10	H	0.136
11	H	0.136
12	C	-0.237
13	H	0.125
14	H	0.134
15	H	0.134
16	C	-0.374

	x	y	z	Total
	-0.567	-0.491	0.000	0.750
CHELPG
AIM
ESP

	x	y	z
x	15.502	2.727	0.000
y	2.727	10.671	0.000
z	0.000	0.000	6.215

<r²>	217.979
(<r²>)^1/2	14.764

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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