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	hartrees
Energy at 0K	-233.270157
Energy at 298.15K	-233.279713
Nuclear repulsion energy	218.557542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3124	9.24
2	A	3097	3039	24.22
3	A	3094	3036	10.07
4	A	3082	3024	22.81
5	A	3079	3021	6.03
6	A	3067	3010	2.51
7	A	3036	2979	9.90
8	A	2981	2925	15.16
9	A	2976	2920	15.04
10	A	2942	2887	18.54
11	A	1737	1704	2.18
12	A	1708	1676	15.21
13	A	1451	1424	11.68
14	A	1437	1410	7.97
15	A	1429	1402	7.18
16	A	1401	1375	17.85
17	A	1388	1362	3.77
18	A	1358	1333	4.36
19	A	1299	1275	0.75
20	A	1281	1257	1.96
21	A	1252	1229	0.63
22	A	1183	1161	3.62
23	A	1113	1092	2.00
24	A	1061	1041	11.07
25	A	1023	1004	0.04
26	A	1001	982	11.58
27	A	985	967	1.69
28	A	971	953	0.51
29	A	957	939	11.12
30	A	927	910	5.37
31	A	894	878	25.21
32	A	878	862	11.26
33	A	711	697	27.75
34	A	588	577	8.98
35	A	559	548	4.56
36	A	512	502	16.29
37	A	390	383	0.35
38	A	300	294	0.02
39	A	212	208	0.11
40	A	157	154	0.24
41	A	141	138	0.45
42	A	42	41	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.296	0.071	-0.733
H2	-3.259	0.515	-0.419
H3	-1.727	0.849	-1.268
H4	-2.547	-0.721	-1.463
C5	-1.556	-0.486	0.425
H6	-2.072	-1.285	0.977
C7	-0.347	-0.115	0.863
H8	0.073	-0.642	1.732
C9	0.529	0.936	0.286
H10	0.010	1.487	-0.524
H11	0.737	1.706	1.059
C12	1.834	0.421	-0.227
H13	2.586	1.183	-0.477
C14	2.123	-0.869	-0.395
H15	3.095	-1.197	-0.778
H16	1.382	-1.643	-0.161

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1063	1.1031	1.1060	1.4822	2.1934	2.5253	3.4921	3.1251	2.7142	3.8840	4.1751	5.0135	4.5306	5.5380	4.0969
H2	1.1063		1.7838	1.7681	2.1475	2.5684	3.2430	4.1310	3.8760	3.4122	4.4243	5.0973	5.8834	5.5575	6.5904	5.1240
H3	1.1031	1.7838		1.7825	2.1631	3.1170	2.7157	3.8033	2.7409	1.9943	3.4960	3.7343	4.3974	4.3056	5.2608	4.1348
H4	1.1060	1.7681	1.7825		2.1447	2.5481	3.2576	4.1322	3.9069	3.5066	4.7997	4.6924	5.5626	4.7928	5.7028	4.2393
C5	1.4822	2.1475	2.1631	2.1447		1.0998	1.3382	2.0946	2.5276	2.6922	3.2355	3.5694	4.5562	3.7896	4.8570	3.2116
H6	2.1934	2.5684	3.1170	2.5481	1.0998		2.0872	2.3634	3.4893	3.7783	4.1050	4.4288	5.4685	4.4335	5.4575	3.6535
C7	2.5253	3.2430	2.7157	3.2576	1.3382	2.0872		1.0998	1.4849	2.1495	2.1293	2.4965	3.4765	2.8731	3.9639	2.5240
H8	3.4921	4.1310	3.8033	4.1322	2.0946	2.3634	1.0998		2.1881	3.1031	2.5317	2.8406	3.8116	2.9635	3.9680	2.5100
C9	3.1251	3.8760	2.7409	3.9069	2.5276	3.4893	1.4849	2.1881		1.1094	1.1111	1.4935	2.2079	2.5023	3.5021	2.7521
H10	2.7142	3.4122	1.9943	3.5066	2.6922	3.7783	2.1495	3.1031	1.1094		1.7558	2.1336	2.5944	3.1678	4.0973	3.4366
H11	3.8840	4.4243	3.4960	4.7997	3.2355	4.1050	2.1293	2.5317	1.1111	1.7558		2.1232	2.4596	3.2658	4.1668	3.6221
C12	4.1751	5.0973	3.7343	4.6924	3.5694	4.4288	2.4965	2.8406	1.4935	2.1336	2.1232		1.0999	1.3322	2.1240	2.1134
H13	5.0135	5.8834	4.3974	5.5626	4.5562	5.4685	3.4765	3.8116	2.2079	2.5944	2.4596	1.0999		2.1050	2.4526	3.0881
C14	4.5306	5.5575	4.3056	4.7928	3.7896	4.4335	2.8731	2.9635	2.5023	3.1678	3.2658	1.3322	2.1050		1.0948	1.0973
H15	5.5380	6.5904	5.2608	5.7028	4.8570	5.4575	3.9639	3.9680	3.5021	4.0973	4.1668	2.1240	2.4526	1.0948		1.8749
H16	4.0969	5.1240	4.1348	4.2393	3.2116	3.6535	2.5240	2.5100	2.7521	3.4366	3.6221	2.1134	3.0881	1.0973	1.8749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.520	C1	C5	C7	127.039
H2	C1	H3	107.679	H2	C1	H4	106.116
H2	C1	C5	111.291	H3	C1	H4	107.587
H3	C1	C5	112.760	H4	C1	C5	111.090
C5	C7	H8	118.115	C5	C7	C9	127.021
H6	C5	C7	117.441	C7	C9	H10	111.072
C7	C9	H11	109.368	C7	C9	C12	113.897
H8	C7	C9	114.856	C9	C12	H13	115.889
C9	C12	C14	124.534	H10	C9	H11	104.511
H10	C9	C12	109.223	H11	C9	C12	108.314
C12	C14	H15	121.825	C12	C14	H16	120.583
H13	C12	C14	119.577	H15	C14	H16	117.588

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

using model chemistry: LSDA/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	-0.588
2	H	0.189
3	H	0.179
4	H	0.191
5	C	-0.107
6	H	0.146
7	C	-0.113
8	H	0.150
9	C	-0.420
10	H	0.176
11	H	0.184
12	C	-0.073
13	H	0.146
14	C	-0.373
15	H	0.156
16	H	0.158

	x	y	z	Total
	-0.451	0.365	-0.094	0.588
CHELPG
AIM
ESP

	x	y	z
x	12.143	0.282	0.311
y	0.282	9.345	-0.058
z	0.311	-0.058	7.038

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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