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	hartrees
Energy at 0K	-234.582955
Energy at 298.15K	-234.592908
Nuclear repulsion energy	216.474664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3132	14.27
2	A'	3238	3103	1.98
3	A'	3172	3039	30.02
4	A'	3165	3033	5.35
5	A'	3148	3017	3.25
6	A'	3140	3009	38.93
7	A'	3061	2934	19.45
8	A'	3024	2898	28.43
9	A'	1739	1667	17.25
10	A'	1672	1602	5.46
11	A'	1496	1434	8.84
12	A'	1469	1408	8.99
13	A'	1450	1389	13.35
14	A'	1409	1350	3.56
15	A'	1397	1338	1.15
16	A'	1378	1320	5.18
17	A'	1316	1261	0.36
18	A'	1301	1247	11.49
19	A'	1182	1132	1.04
20	A'	1085	1039	5.82
21	A'	1052	1008	2.25
22	A'	941	902	3.94
23	A'	826	792	7.13
24	A'	722	692	1.95
25	A'	427	409	0.50
26	A'	281	269	2.47
27	A'	189	181	0.36
28	A"	3148	3017	23.78
29	A"	3050	2922	13.35
30	A"	1484	1423	8.12
31	A"	1295	1241	0.51
32	A"	1095	1049	4.02
33	A"	1048	1004	12.19
34	A"	1004	963	1.18
35	A"	945	905	47.73
36	A"	835	801	3.73
37	A"	761	730	0.67
38	A"	631	605	29.41
39	A"	392	376	0.11
40	A"	304	291	0.11
41	A"	133	127	0.37
42	A"	83	79	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	-2.056	1.268	0.000
C2	-1.226	0.555	0.000
H3	0.025	2.208	0.000
C4	0.000	1.115	0.000
H5	1.387	-0.590	0.000
C6	1.318	0.495	0.000
H7	3.430	0.725	0.000
H8	2.441	2.299	0.000
C9	2.454	1.209	0.000
H10	-2.373	-0.979	0.870
H11	-2.373	-0.979	-0.870
C12	-1.704	-0.867	0.000
H13	-1.229	-2.969	0.000
H14	-0.058	-1.987	-0.890
H15	-0.058	-1.987	0.890
C16	-0.698	-2.009	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0940	2.2831	2.0615	3.9123	3.4608	5.5122	4.6137	4.5105	2.4296	2.4296	2.1634	4.3169	3.9214	3.9214	3.5469
C2	1.0940		2.0724	1.3472	2.8528	2.5440	4.6583	4.0603	3.7375	2.1037	2.1037	1.5005	3.5244	2.9358	2.9358	2.6180
H3	2.2831	2.0724		1.0938	3.1124	2.1463	3.7138	2.4182	2.6272	4.0817	4.0817	3.5276	5.3268	4.2891	4.2891	4.2785
C4	2.0615	1.3472	1.0938		2.1978	1.4560	3.4516	2.7133	2.4561	3.2816	3.2816	2.6135	4.2646	3.2272	3.2272	3.2006
H5	3.9123	2.8528	3.1124	2.1978		1.0875	2.4295	3.0757	2.0916	3.8789	3.8789	3.1037	3.5358	2.1977	2.1977	2.5221
C6	3.4608	2.5440	2.1463	1.4560	1.0875		2.1245	2.1254	1.3421	4.0680	4.0680	3.3146	4.2993	2.9737	2.9737	3.2145
H7	5.5122	4.6583	3.7138	3.4516	2.4295	2.1245		1.8587	1.0885	6.1098	6.1098	5.3750	5.9455	4.5065	4.5065	4.9511
H8	4.6137	4.0603	2.4182	2.7133	3.0757	2.1254	1.8587		1.0908	5.8886	5.8886	5.2161	6.4205	5.0405	5.0405	5.3306
C9	4.5105	3.7375	2.6272	2.4561	2.0916	1.3421	1.0885	1.0908		5.3706	5.3706	4.6477	5.5694	4.1609	4.1609	4.5045
H10	2.4296	2.1037	4.0817	3.2816	3.8789	4.0680	6.1098	5.8886	5.3706		1.7395	1.1028	2.4552	3.0780	2.5255	2.1502
H11	2.4296	2.1037	4.0817	3.2816	3.8789	4.0680	6.1098	5.8886	5.3706	1.7395		1.1028	2.4552	2.5255	3.0780	2.1502
C12	2.1634	1.5005	3.5276	2.6135	3.1037	3.3146	5.3750	5.2161	4.6477	1.1028	1.1028		2.1554	2.1813	2.1813	1.5221
H13	4.3169	3.5244	5.3268	4.2646	3.5358	4.2993	5.9455	6.4205	5.5694	2.4552	2.4552	2.1554		1.7688	1.7688	1.0970
H14	3.9214	2.9358	4.2891	3.2272	2.1977	2.9737	4.5065	5.0405	4.1609	3.0780	2.5255	2.1813	1.7688		1.7800	1.0967
H15	3.9214	2.9358	4.2891	3.2272	2.1977	2.9737	4.5065	5.0405	4.1609	2.5255	3.0780	2.1813	1.7688	1.7800		1.0967
C16	3.5469	2.6180	4.2785	3.2006	2.5221	3.2145	4.9511	5.3306	4.5045	2.1502	2.1502	1.5221	1.0970	1.0967	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.833	H1	C2	C12	112.037
C2	C4	H3	115.818	C2	C4	C6	130.285
C2	C12	H10	106.825	C2	C12	H11	106.825
C2	C12	C16	120.021	H3	C4	C6	113.897
C4	C2	C12	133.130	C4	C6	H5	118.848
C4	C6	C9	122.694	H5	C6	C9	118.458
C6	C9	H7	121.518	C6	C9	H8	121.425
H7	C9	H8	117.058	H10	C12	H11	104.121
H10	C12	C16	108.956	H11	C12	C16	108.956
C12	C16	H13	109.692	C12	C16	H14	111.771
C12	C16	H15	111.771	H13	C16	H14	107.466
H13	C16	H15	107.466	H14	C16	H15	108.488

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.673
2	C	0.061
3	H	-0.711
4	C	1.119
5	H	-1.099
6	C	1.320
7	H	-0.489
8	H	-0.493
9	C	0.535
10	H	-0.043
11	H	-0.043
12	C	0.044
13	H	-0.343
14	H	0.061
15	H	0.061
16	C	0.694

	x	y	z	Total
	-0.622	-0.544	0.000	0.827
CHELPG
AIM
ESP

	x	y	z
x	16.761	2.663	0.000
y	2.663	11.848	0.000
z	0.000	0.000	8.261

<r²>	219.050
(<r²>)^1/2	14.800

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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