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	hartrees
Energy at 0K	-234.288964
Energy at 298.15K	-234.298418
Nuclear repulsion energy	216.087962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3136	15.70
2	A	3095	3053	31.06
3	A	3093	3050	16.93
4	A	3078	3036	22.39
5	A	3076	3033	22.69
6	A	3065	3023	0.47
7	A	3025	2983	17.47
8	A	2982	2941	20.22
9	A	2970	2930	22.46
10	A	2939	2898	25.99
11	A	1696	1673	2.36
12	A	1676	1653	15.59
13	A	1454	1434	6.49
14	A	1443	1423	4.99
15	A	1425	1406	6.24
16	A	1404	1385	5.12
17	A	1392	1373	7.72
18	A	1360	1341	2.73
19	A	1296	1278	5.86
20	A	1284	1266	0.18
21	A	1258	1241	0.50
22	A	1185	1169	2.29
23	A	1100	1085	2.60
24	A	1057	1043	10.36
25	A	1024	1010	0.18
26	A	1003	989	11.60
27	A	977	964	2.34
28	A	972	958	0.35
29	A	939	926	7.67
30	A	905	893	4.39
31	A	894	882	27.53
32	A	862	850	3.48
33	A	707	697	24.95
34	A	584	576	6.81
35	A	552	545	2.60
36	A	505	498	12.92
37	A	383	378	0.30
38	A	275	271	0.02
39	A	202	199	0.08
40	A	142	140	0.38
41	A	132	130	0.15
42	A	40	39	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.330	-0.026	-0.761
H2	-3.292	0.458	-0.511
H3	-1.760	0.667	-1.399
H4	-2.578	-0.914	-1.369
C5	-1.587	-0.423	0.483
H6	-2.114	-1.137	1.131
C7	-0.371	-0.006	0.887
H8	0.023	-0.418	1.826
C9	0.543	0.970	0.196
H10	0.041	1.443	-0.670
H11	0.762	1.809	0.887
C12	1.863	0.388	-0.264
H13	2.612	1.125	-0.582
C14	2.169	-0.917	-0.314
H15	3.146	-1.261	-0.665
H16	1.447	-1.684	-0.014

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1051	1.1004	1.1048	1.5021	2.2041	2.5598	3.5185	3.1870	2.7909	3.9553	4.2424	5.0776	4.6077	5.6141	4.1919
H2	1.1051		1.7824	1.7682	2.1607	2.5738	3.2709	4.1491	3.9324	3.4794	4.4964	5.1612	5.9422	5.6343	6.6649	5.2239
H3	1.1004	1.7824		1.7803	2.1812	3.1264	2.7581	3.8409	2.8173	2.0930	3.5908	3.8071	4.4718	4.3728	5.3221	4.2106
H4	1.1048	1.7682	1.7803		2.1569	2.5517	3.2841	4.1494	3.9668	3.5930	4.8646	4.7582	5.6321	4.8625	5.7776	4.3162
C5	1.5021	2.1607	2.1812	2.1569		1.0984	1.3475	2.0967	2.5608	2.7320	3.2657	3.6221	4.6009	3.8714	4.9420	3.3234
H6	2.2041	2.5738	3.1264	2.5517	1.0984		2.0916	2.3596	3.5168	3.8136	4.1243	4.4816	5.5126	4.5252	5.5592	3.7804
C7	2.5598	3.2709	2.7581	3.2841	1.3475	2.0916		1.0979	1.5051	2.1668	2.1398	2.5442	3.5131	2.9542	4.0442	2.6336
H8	3.5185	4.1491	3.8409	4.1494	2.0967	2.3596	1.0979		2.2024	3.1129	2.5267	2.8982	3.8576	3.0713	4.0822	2.6488
C9	3.1870	3.9324	2.8173	3.9668	2.5608	3.5168	1.5051	2.2024		1.1067	1.1095	1.5144	2.2166	2.5427	3.5345	2.8113
H10	2.7909	3.4794	2.0930	3.5930	2.7320	3.8136	2.1668	3.1129	1.1067		1.7543	2.1443	2.5922	3.1978	4.1174	3.4909
H11	3.9553	4.4964	3.5908	4.8646	3.2657	4.1243	2.1398	2.5267	1.1095	1.7543		2.1346	2.4596	3.2947	4.1850	3.6718
C12	4.2424	5.1612	3.8071	4.7582	3.6221	4.4816	2.5442	2.8982	1.5144	2.1443	2.1346		1.0985	1.3414	2.1271	2.1276
H13	5.0776	5.9422	4.4718	5.6321	4.6009	5.5126	3.5131	3.8576	2.2166	2.5922	2.4596	1.0985		2.1074	2.4465	3.0938
C14	4.6077	5.6343	4.3728	4.8625	3.8714	4.5252	2.9542	3.0713	2.5427	3.1978	3.2947	1.3414	2.1074		1.0935	1.0946
H15	5.6141	6.6649	5.3221	5.7776	4.9420	5.5592	4.0442	4.0822	3.5345	4.1174	4.1850	2.1271	2.4465	1.0935		1.8676
H16	4.1919	5.2239	4.2106	4.3162	3.3234	3.7804	2.6336	2.6488	2.8113	3.4909	3.6718	2.1276	3.0938	1.0946	1.8676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.024	C1	C5	C7	127.789
H2	C1	H3	107.833	H2	C1	H4	106.283
H2	C1	C5	111.026	H3	C1	H4	107.673
H3	C1	C5	112.985	H4	C1	C5	110.743
C5	C7	H8	117.689	C5	C7	C9	127.634
H6	C5	C7	117.186	C7	C9	H10	111.209
C7	C9	H11	108.913	C7	C9	C12	114.830
H8	C7	C9	114.675	C9	C12	H13	115.133
C9	C12	C14	125.730	H10	C9	H11	104.664
H10	C9	C12	108.797	H11	C9	C12	107.888
C12	C14	H15	121.423	C12	C14	H16	121.383
H13	C12	C14	119.137	H15	C14	H16	117.193

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)

using model chemistry: PBEPBE/6-31G**

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	C	-0.404
2	H	0.134
3	H	0.126
4	H	0.135
5	C	-0.078
6	H	0.094
7	C	-0.075
8	H	0.098
9	C	-0.287
10	H	0.126
11	H	0.130
12	C	-0.050
13	H	0.094
14	C	-0.255
15	H	0.104
16	H	0.109

	x	y	z	Total
	-0.412	0.342	-0.139	0.553
CHELPG
AIM
ESP

	x	y	z
x	12.287	0.324	0.269
y	0.324	9.374	-0.240
z	0.269	-0.240	7.220

<r²>	215.337
(<r²>)^1/2	14.674

All results from a given calculation for C6H10 (1,4-Hexadiene, (Z)-)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)