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	hartrees
Energy at 0K	-233.070545
Energy at 298.15K	-233.080608
Nuclear repulsion energy	218.069351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3063	19.51
2	A	3293	2998	27.70
3	A	3291	2996	19.31
4	A	3271	2978	29.04
5	A	3266	2974	18.51
6	A	3251	2960	11.03
7	A	3200	2913	15.78
8	A	3192	2906	28.50
9	A	3155	2872	34.93
10	A	3140	2859	33.30
11	A	1869	1702	3.64
12	A	1835	1670	22.10
13	A	1612	1468	7.96
14	A	1601	1458	6.41
15	A	1599	1456	3.44
16	A	1570	1429	4.35
17	A	1560	1421	4.49
18	A	1528	1391	2.26
19	A	1467	1335	10.61
20	A	1433	1305	1.21
21	A	1395	1270	0.55
22	A	1336	1217	1.85
23	A	1222	1112	3.48
24	A	1179	1073	5.64
25	A	1173	1068	7.75
26	A	1136	1034	8.75
27	A	1122	1022	1.05
28	A	1079	982	13.54
29	A	1070	974	42.05
30	A	1027	935	4.01
31	A	972	885	4.84
32	A	936	852	6.99
33	A	793	722	29.56
34	A	650	592	7.73
35	A	609	554	0.83
36	A	568	517	11.62
37	A	436	397	0.61
38	A	308	280	0.02
39	A	226	206	0.23
40	A	144	132	0.07
41	A	135	123	0.27
42	A	45	41	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.316	-0.070	-0.770
H2	-3.251	0.434	-0.549
H3	-1.749	0.554	-1.444
H4	-2.566	-0.986	-1.294
C5	-1.579	-0.386	0.499
H6	-2.104	-1.045	1.171
C7	-0.390	0.034	0.884
H8	-0.025	-0.318	1.834
C9	0.540	0.969	0.163
H10	0.059	1.416	-0.698
H11	0.773	1.798	0.828
C12	1.847	0.362	-0.284
H13	2.566	1.073	-0.656
C14	2.174	-0.912	-0.269
H15	3.136	-1.237	-0.618
H16	1.502	-1.672	0.084

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0854	1.0798	1.0850	1.5012	2.1820	2.5406	3.4766	3.1788	2.8023	3.9475	4.2132	5.0149	4.5956	5.5774	4.2275
H2	1.0854		1.7532	1.7442	2.1374	2.5417	3.2252	4.0807	3.8945	3.4562	4.4669	5.1057	5.8532	5.5970	6.6028	5.2375
H3	1.0798	1.7532		1.7500	2.1660	3.0859	2.7456	3.8051	2.8276	2.1375	3.6153	3.7834	4.4168	4.3501	5.2684	4.2262
H4	1.0850	1.7442	1.7500		2.1333	2.5086	3.2435	4.0848	3.9487	3.6078	4.8377	4.7235	5.5662	4.8502	5.7473	4.3495
C5	1.5012	2.1374	2.1660	2.1333		1.0773	1.3188	2.0493	2.5377	2.7139	3.2268	3.5932	4.5436	3.8669	4.9198	3.3645
H6	2.1820	2.5417	3.0859	2.5086	1.0773		2.0463	2.3002	3.4733	3.7722	4.0597	4.4394	5.4437	4.5160	5.5406	3.8186
C7	2.5406	3.2252	2.7456	3.2435	1.3188	2.0463		1.0769	1.5024	2.1477	2.1135	2.5441	3.4906	2.9658	4.0375	2.6700
H8	3.4766	4.0807	3.8051	4.0848	2.0493	2.3002	1.0769		2.1834	3.0700	2.4756	2.9070	3.8532	3.0998	4.1045	2.6882
C9	3.1788	3.8945	2.8276	3.9487	2.5377	3.4733	1.5024	2.1834		1.0830	1.0878	1.5087	2.1877	2.5291	3.4954	2.8118
H10	2.8023	3.4562	2.1375	3.6078	2.7139	3.7722	2.1477	3.0700	1.0830		1.7273	2.1164	2.5305	3.1749	4.0640	3.4971
H11	3.9475	4.4669	3.6153	4.8377	3.2268	4.0597	2.1135	2.4756	1.0878	1.7273		2.1094	2.4371	3.2420	4.1093	3.6228
C12	4.2132	5.1057	3.7834	4.7235	3.5932	4.4394	2.5441	2.9070	1.5087	2.1164	2.1094		1.0775	1.3159	2.0814	2.0955
H13	5.0149	5.8532	4.4168	5.5662	4.5436	5.4437	3.4906	3.8532	2.1877	2.5305	2.4371	1.0775		2.0606	2.3803	3.0354
C14	4.5956	5.5970	4.3501	4.8502	3.8669	4.5160	2.9658	3.0998	2.5291	3.1749	3.2420	1.3159	2.0606		1.0737	1.0735
H15	5.5774	6.6028	5.2684	5.7473	4.9198	5.5406	4.0375	4.1045	3.4954	4.0640	4.1093	2.0814	2.3803	1.0737		1.8304
H16	4.2275	5.2375	4.2262	4.3495	3.3645	3.8186	2.6700	2.6882	2.8118	3.4971	3.6228	2.0955	3.0354	1.0735	1.8304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.609	C1	C5	C7	128.447
H2	C1	H3	108.137	H2	C1	H4	106.962
H2	C1	C5	110.418	H3	C1	H4	107.880
H3	C1	C5	113.105	H4	C1	C5	110.112
C5	C7	H8	117.261	C5	C7	C9	128.073
H6	C5	C7	116.944	C7	C9	H10	111.314
C7	C9	H11	108.302	C7	C9	C12	115.324
H8	C7	C9	114.664	C9	C12	H13	114.510
C9	C12	C14	126.982	H10	C9	H11	105.444
H10	C9	C12	108.379	H11	C9	C12	107.558
C12	C14	H15	120.811	C12	C14	H16	122.233
H13	C12	C14	118.507	H15	C14	H16	116.956

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

using model chemistry: HF/aug-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	C	-0.705
2	H	0.242
3	H	0.344
4	H	0.213
5	C	-0.409
6	H	0.368
7	C	-0.434
8	H	0.291
9	C	-0.128
10	H	0.258
11	H	0.229
12	C	-0.352
13	H	0.298
14	C	-1.052
15	H	0.433
16	H	0.405

	x	y	z	Total
	-0.346	0.344	-0.203	0.528
CHELPG
AIM
ESP

	x	y	z
x	12.934	0.064	0.452
y	0.064	10.484	0.023
z	0.452	0.023	9.061

<r²>	213.961
(<r²>)^1/2	14.627

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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