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	hartrees
Energy at 0K	-234.571067
Energy at 298.15K	-234.580816
Nuclear repulsion energy	215.144967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3135	20.74
2	A'	3114	3105	2.13
3	A'	3058	3049	13.04
4	A'	3048	3038	35.06
5	A'	3024	3015	4.49
6	A'	3012	3003	42.80
7	A'	2963	2954	22.47
8	A'	2909	2900	29.94
9	A'	1637	1632	15.20
10	A'	1594	1589	2.83
11	A'	1478	1473	6.30
12	A'	1444	1440	8.38
13	A'	1432	1428	15.37
14	A'	1385	1381	1.58
15	A'	1373	1369	1.64
16	A'	1351	1347	5.07
17	A'	1298	1294	0.58
18	A'	1280	1277	10.77
19	A'	1148	1145	0.28
20	A'	1047	1044	2.30
21	A'	1019	1016	5.73
22	A'	910	907	1.88
23	A'	777	775	6.97
24	A'	702	700	1.86
25	A'	419	417	0.46
26	A'	279	278	2.06
27	A'	182	181	0.22
28	A"	3026	3017	28.59
29	A"	2913	2904	18.40
30	A"	1472	1467	6.24
31	A"	1272	1268	0.40
32	A"	1076	1073	3.52
33	A"	1017	1014	11.72
34	A"	966	963	1.68
35	A"	893	891	39.72
36	A"	814	812	2.33
37	A"	746	743	1.35
38	A"	617	615	23.84
39	A"	374	373	0.04
40	A"	280	279	0.04
41	A"	129	129	0.22
42	A"	72	72	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	-2.063	1.259	0.000
C2	-1.228	0.554	0.000
H3	0.015	2.215	0.000
C4	0.000	1.122	0.000
H5	1.404	-0.566	0.000
C6	1.327	0.518	0.000
H7	3.443	0.761	0.000
H8	2.452	2.328	0.000
C9	2.466	1.238	0.000
H10	-2.382	-0.992	0.869
H11	-2.382	-0.992	-0.869
C12	-1.711	-0.880	0.000
H13	-1.247	-2.999	0.000
H14	-0.065	-2.030	-0.888
H15	-0.065	-2.030	0.888
C16	-0.707	-2.044	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0932	2.2875	2.0673	3.9180	3.4702	5.5281	4.6394	4.5289	2.4336	2.4336	2.1675	4.3355	3.9498	3.9498	3.5709
C2	1.0932		2.0752	1.3529	2.8601	2.5554	4.6751	4.0849	3.7566	2.1156	2.1156	1.5128	3.5528	2.9695	2.9695	2.6496
H3	2.2875	2.0752		1.0935	3.1087	2.1452	3.7236	2.4392	2.6385	4.0972	4.0972	3.5441	5.3651	4.3382	4.3382	4.3203
C4	2.0673	1.3529	1.0935		2.1956	1.4583	3.4618	2.7323	2.4688	3.3011	3.3011	2.6335	4.3057	3.2755	3.2755	3.2441
H5	3.9180	2.8601	3.1087	2.1956		1.0868	2.4320	3.0773	2.0931	3.9083	3.9083	3.1314	3.5989	2.2564	2.2564	2.5771
C6	3.4702	2.5554	2.1452	1.4583	1.0868		2.1292	2.1303	1.3470	4.0984	4.0984	3.3449	4.3591	3.0367	3.0367	3.2717
H7	5.5281	4.6751	3.7236	3.4618	2.4320	2.1292		1.8542	1.0872	6.1446	6.1446	5.4089	6.0110	4.5693	4.5693	5.0084
H8	4.6394	4.0849	2.4392	2.7323	3.0773	2.1303	1.8542		1.0898	5.9280	5.9280	5.2555	6.4853	5.1100	5.1100	5.3935
C9	4.5289	3.7566	2.6385	2.4688	2.0931	1.3470	1.0872	1.0898		5.4067	5.4067	4.6836	5.6340	4.2278	4.2278	4.5650
H10	2.4336	2.1156	4.0972	3.3011	3.9083	4.0984	6.1446	5.9280	5.4067		1.7383	1.1036	2.4646	3.0886	2.5398	2.1614
H11	2.4336	2.1156	4.0972	3.3011	3.9083	4.0984	6.1446	5.9280	5.4067	1.7383		1.1036	2.4646	2.5398	3.0886	2.1614
C12	2.1675	1.5128	3.5441	2.6335	3.1314	3.3449	5.4089	5.2555	4.6836	1.1036	1.1036		2.1695	2.1964	2.1964	1.5380
H13	4.3355	3.5528	5.3651	4.3057	3.5989	4.3591	6.0110	6.4853	5.6340	2.4646	2.4646	2.1695		1.7684	1.7684	1.0973
H14	3.9498	2.9695	4.3382	3.2755	2.2564	3.0367	4.5693	5.1100	4.2278	3.0886	2.5398	2.1964	1.7684		1.7768	1.0962
H15	3.9498	2.9695	4.3382	3.2755	2.2564	3.0367	4.5693	5.1100	4.2278	2.5398	3.0886	2.1964	1.7684	1.7768		1.0962
C16	3.5709	2.6496	4.3203	3.2441	2.5771	3.2717	5.0084	5.3935	4.5650	2.1614	2.1614	1.5380	1.0973	1.0962	1.0962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.967	H1	C2	C12	111.546
C2	C4	H3	115.644	C2	C4	C6	130.703
C2	C12	H10	106.873	C2	C12	H11	106.873
C2	C12	C16	120.567	H3	C4	C6	113.653
C4	C2	C12	133.487	C4	C6	H5	118.509
C4	C6	C9	123.250	H5	C6	C9	118.241
C6	C9	H7	121.652	C6	C9	H8	121.550
H7	C9	H8	116.798	H10	C12	H11	103.908
H10	C12	C16	108.694	H11	C12	C16	108.694
C12	C16	H13	109.689	C12	C16	H14	111.890
C12	C16	H15	111.890	H13	C16	H14	107.446
H13	C16	H15	107.446	H14	C16	H15	108.281

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

using model chemistry: BLYP/cc-pVTZ

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	0.086
2	C	-0.118
3	H	0.081
4	C	-0.078
5	H	0.092
6	C	-0.022
7	H	0.097
8	H	0.089
9	C	-0.273
10	H	0.084
11	H	0.084
12	C	-0.109
13	H	0.085
14	H	0.089
15	H	0.089
16	C	-0.275

	x	y	z	Total
	-0.607	-0.526	0.000	0.804
CHELPG
AIM
ESP

<r²>	222.931
(<r²>)^1/2	14.931

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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