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	hartrees
Energy at 0K	-233.013110
Energy at 298.15K	-233.023145
Nuclear repulsion energy	217.977544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3378	3059	21.85
2	A	3305	2992	12.94
3	A	3303	2991	45.37
4	A	3282	2972	31.58
5	A	3277	2967	18.45
6	A	3264	2956	8.43
7	A	3208	2905	30.63
8	A	3206	2903	23.56
9	A	3163	2864	32.22
10	A	3148	2850	39.47
11	A	1891	1712	1.66
12	A	1859	1683	14.49
13	A	1614	1461	6.30
14	A	1602	1451	4.16
15	A	1599	1448	2.39
16	A	1567	1419	3.41
17	A	1559	1411	3.22
18	A	1526	1382	3.18
19	A	1463	1325	12.50
20	A	1432	1297	1.42
21	A	1395	1263	0.44
22	A	1330	1205	1.40
23	A	1218	1103	2.50
24	A	1176	1065	7.35
25	A	1171	1061	5.25
26	A	1143	1035	7.33
27	A	1125	1019	0.57
28	A	1079	977	14.80
29	A	1071	970	24.93
30	A	1028	931	2.67
31	A	974	882	3.96
32	A	937	848	5.14
33	A	796	720	21.50
34	A	651	589	5.40
35	A	606	549	0.78
36	A	566	512	9.47
37	A	435	394	0.60
38	A	308	279	0.01
39	A	226	205	0.16
40	A	143	129	0.11
41	A	136	124	0.16
42	A	45	41	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.311	-0.134	-0.763
H2	-3.253	0.381	-0.586
H3	-1.746	0.439	-1.487
H4	-2.555	-1.092	-1.215
C5	-1.574	-0.341	0.530
H6	-2.102	-0.946	1.252
C7	-0.387	0.115	0.881
H8	-0.020	-0.156	1.859
C9	0.547	0.988	0.087
H10	0.067	1.367	-0.809
H11	0.784	1.869	0.684
C12	1.851	0.333	-0.305
H13	2.586	1.010	-0.714
C14	2.152	-0.943	-0.205
H15	3.112	-1.314	-0.520
H16	1.459	-1.666	0.187

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0877	1.0822	1.0873	1.5033	2.1827	2.5429	3.4821	3.1857	2.8127	3.9600	4.2133	5.0292	4.5705	5.5551	4.1790
H2	1.0877		1.7564	1.7472	2.1419	2.5424	3.2303	4.0887	3.9063	3.4704	4.4854	5.1118	5.8739	5.5780	6.5866	5.1951
H3	1.0822	1.7564		1.7535	2.1694	3.0894	2.7488	3.8110	2.8345	2.1463	3.6266	3.7873	4.4369	4.3299	5.2537	4.1835
H4	1.0873	1.7472	1.7535		2.1380	2.5119	3.2476	4.0926	3.9551	3.6180	4.8496	4.7194	5.5768	4.8166	5.7133	4.2901
C5	1.5033	2.1419	2.1694	2.1380		1.0795	1.3187	2.0528	2.5416	2.7216	3.2351	3.5894	4.5475	3.8454	4.8994	3.3273
H6	2.1827	2.5424	3.0894	2.5119	1.0795		2.0502	2.3083	3.4802	3.7823	4.0709	4.4374	5.4472	4.4971	5.5192	3.7863
C7	2.5429	3.2303	2.7488	3.2476	1.3187	2.0502		1.0791	1.5048	2.1525	2.1181	2.5429	3.4911	2.9579	4.0310	2.6576
H8	3.4821	4.0887	3.8110	4.0926	2.0528	2.3083	1.0791		2.1833	3.0736	2.4749	2.9026	3.8435	3.0983	4.1001	2.6955
C9	3.1857	3.9063	2.8345	3.9551	2.5416	3.4802	1.5048	2.1833		1.0857	1.0902	1.5112	2.1912	2.5280	3.4992	2.8078
H10	2.8127	3.4704	2.1463	3.6180	2.7216	3.7823	2.1525	3.0736	1.0857		1.7305	2.1228	2.5459	3.1705	4.0673	3.4830
H11	3.9600	4.4854	3.6266	4.8496	3.2351	4.0709	2.1181	2.4749	1.0902	1.7305		2.1158	2.4375	3.2513	4.1232	3.6330
C12	4.2133	5.1118	3.7873	4.7194	3.5894	4.4374	2.5429	2.9026	1.5112	2.1228	2.1158		1.0796	1.3153	2.0853	2.0960
H13	5.0292	5.8739	4.4369	5.5768	4.5475	5.4472	3.4911	3.8435	2.1912	2.5459	2.4375	1.0796		2.0647	2.3908	3.0404
C14	4.5705	5.5780	4.3299	4.8166	3.8454	4.4971	2.9579	3.0983	2.5280	3.1705	3.2513	1.3153	2.0647		1.0758	1.0755
H15	5.5551	6.5866	5.2537	5.7133	4.8994	5.5192	4.0310	4.1001	3.4992	4.0673	4.1232	2.0853	2.3908	1.0758		1.8317
H16	4.1790	5.1951	4.1835	4.2901	3.3273	3.7863	2.6576	2.6955	2.8078	3.4830	3.6330	2.0960	3.0404	1.0755	1.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.364	C1	C5	C7	128.489
H2	C1	H3	108.088	H2	C1	H4	106.897
H2	C1	C5	110.494	H3	C1	H4	107.848
H3	C1	C5	113.082	H4	C1	C5	110.200
C5	C7	H8	117.427	C5	C7	C9	128.242
H6	C5	C7	117.146	C7	C9	H10	111.357
C7	C9	H11	108.365	C7	C9	C12	114.952
H8	C7	C9	114.330	C9	C12	H13	114.486
C9	C12	C14	126.725	H10	C9	H11	105.372
H10	C9	C12	108.549	H11	C9	C12	107.753
C12	C14	H15	121.088	C12	C14	H16	122.173
H13	C12	C14	118.787	H15	C14	H16	116.738

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

using model chemistry: HF/6-31G(2df,p)

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	-0.440
2	H	0.141
3	H	0.142
4	H	0.143
5	C	-0.114
6	H	0.128
7	C	-0.108
8	H	0.133
9	C	-0.287
10	H	0.138
11	H	0.136
12	C	-0.065
13	H	0.132
14	C	-0.365
15	H	0.142
16	H	0.146

	x	y	z	Total
	-0.294	0.277	-0.136	0.426
CHELPG
AIM
ESP

	x	y	z
x	11.502	0.301	0.304
y	0.301	9.181	-0.304
z	0.304	-0.304	7.221

<r²>	213.035
(<r²>)^1/2	14.596

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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