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	hartrees
Energy at 0K	-234.481868
Energy at 298.15K	-234.491598
Nuclear repulsion energy	214.017930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3157	21.31
2	A'	3118	3123	2.91
3	A'	3054	3059	15.81
4	A'	3049	3054	32.09
5	A'	3025	3030	4.63
6	A'	3018	3022	43.01
7	A'	2958	2963	21.82
8	A'	2902	2907	35.37
9	A'	1648	1650	14.02
10	A'	1597	1600	1.99
11	A'	1446	1448	5.73
12	A'	1421	1423	10.69
13	A'	1396	1399	9.69
14	A'	1365	1367	0.85
15	A'	1350	1352	0.67
16	A'	1338	1340	9.61
17	A'	1277	1279	0.69
18	A'	1265	1267	11.43
19	A'	1142	1144	0.30
20	A'	1041	1042	3.62
21	A'	1021	1023	4.07
22	A'	910	912	2.23
23	A'	785	787	6.30
24	A'	699	700	1.73
25	A'	415	416	0.43
26	A'	276	277	2.19
27	A'	181	181	0.29
28	A"	3032	3037	27.67
29	A"	2911	2916	22.51
30	A"	1436	1438	4.02
31	A"	1257	1259	0.27
32	A"	1060	1062	3.17
33	A"	1013	1015	8.04
34	A"	959	961	1.77
35	A"	882	883	28.42
36	A"	812	813	1.57
37	A"	741	743	1.52
38	A"	615	616	17.92
39	A"	375	375	0.00
40	A"	287	288	0.00
41	A"	133	134	0.13
42	A"	76	77	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	-2.081	1.269	0.000
C2	-1.237	0.555	0.000
H3	0.017	2.231	0.000
C4	0.000	1.126	0.000
H5	1.406	-0.580	0.000
C6	1.331	0.516	0.000
H7	3.464	0.752	0.000
H8	2.463	2.340	0.000
C9	2.479	1.239	0.000
H10	-2.399	-0.998	0.877
H11	-2.399	-0.998	-0.877
C12	-1.719	-0.883	0.000
H13	-1.245	-3.014	0.000
H14	-0.056	-2.027	-0.897
H15	-0.056	-2.027	0.897
C16	-0.706	-2.045	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.1050	2.3077	2.0856	3.9461	3.4938	5.5685	4.6681	4.5593	2.4519	2.4519	2.1829	4.3643	3.9712	3.9712	3.5877
C2	1.1050		2.0931	1.3627	2.8762	2.5685	4.7052	4.1082	3.7782	2.1290	2.1290	1.5171	3.5695	2.9782	2.9782	2.6537
H3	2.3077	2.0931		1.1048	3.1346	2.1603	3.7504	2.4482	2.6538	4.1273	4.1273	3.5653	5.3946	4.3519	4.3519	4.3362
C4	2.0856	1.3627	1.1048		2.2102	1.4642	3.4839	2.7459	2.4811	3.3224	3.3224	2.6442	4.3234	3.2788	3.2788	3.2485
H5	3.9461	2.8762	3.1346	2.2102		1.0980	2.4516	3.1054	2.1115	3.9269	3.9269	3.1388	3.5987	2.2440	2.2440	2.5701
C6	3.4938	2.5685	2.1603	1.4642	1.0980		2.1459	2.1471	1.3564	4.1201	4.1201	3.3552	4.3697	3.0321	3.0321	3.2719
H7	5.5685	4.7052	3.7504	3.4839	2.4516	2.1459		1.8771	1.0988	6.1812	6.1812	5.4343	6.0295	4.5734	4.5734	5.0210
H8	4.6681	4.1082	2.4482	2.7459	3.1054	2.1471	1.8771		1.1015	5.9627	5.9627	5.2798	6.5127	5.1207	5.1207	5.4102
C9	4.5593	3.7782	2.6538	2.4811	2.1115	1.3564	1.0988	1.1015		5.4375	5.4375	4.7032	5.6525	4.2301	4.2301	4.5742
H10	2.4519	2.1290	4.1273	3.3224	3.9269	4.1201	6.1812	5.9627	5.4375		1.7541	1.1161	2.4832	3.1144	2.5594	2.1751
H11	2.4519	2.1290	4.1273	3.3224	3.9269	4.1201	6.1812	5.9627	5.4375	1.7541		1.1161	2.4832	2.5594	3.1144	2.1751
C12	2.1829	1.5171	3.5653	2.6442	3.1388	3.3552	5.4343	5.2798	4.7032	1.1161	1.1161		2.1828	2.2087	2.2087	1.5406
H13	4.3643	3.5695	5.3946	4.3234	3.5987	4.3697	6.0295	6.5127	5.6525	2.4832	2.4832	2.1828		1.7871	1.7871	1.1091
H14	3.9712	2.9782	4.3519	3.2788	2.2440	3.0321	4.5734	5.1207	4.2301	3.1144	2.5594	2.2087	1.7871		1.7950	1.1085
H15	3.9712	2.9782	4.3519	3.2788	2.2440	3.0321	4.5734	5.1207	4.2301	2.5594	3.1144	2.2087	1.7871	1.7950		1.1085
C16	3.5877	2.6537	4.3362	3.2485	2.5701	3.2719	5.0210	5.4102	4.5742	2.1751	2.1751	1.5406	1.1091	1.1085	1.1085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.986	H1	C2	C12	111.754
C2	C4	H3	115.655	C2	C4	C6	130.599
C2	C12	H10	106.916	C2	C12	H11	106.916
C2	C12	C16	120.421	H3	C4	C6	113.746
C4	C2	C12	133.260	C4	C6	H5	118.530
C4	C6	C9	123.155	H5	C6	C9	118.315
C6	C9	H7	121.502	C6	C9	H8	121.394
H7	C9	H8	117.103	H10	C12	H11	103.595
H10	C12	C16	108.860	H11	C12	C16	108.860
C12	C16	H13	109.865	C12	C16	H14	111.934
C12	C16	H15	111.934	H13	C16	H14	107.390
H13	C16	H15	107.390	H14	C16	H15	108.118

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

using model chemistry: BLYP/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	-0.035
2	C	-0.022
3	H	-0.054
4	C	0.039
5	H	-0.058
6	C	-0.004
7	H	-0.008
8	H	-0.011
9	C	0.048
10	H	0.012
11	H	0.012
12	C	0.013
13	H	-0.004
14	H	0.024
15	H	0.024
16	C	0.023

	x	y	z	Total
	-0.613	-0.555	0.000	0.827
CHELPG
AIM
ESP

	x	y	z
x	16.216	2.798	0.000
y	2.798	11.230	0.000
z	0.000	0.000	5.865

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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