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	hartrees
Energy at 0K	-233.366001
Energy at 298.15K	-233.375595
Nuclear repulsion energy	219.836903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3123	5.59
2	A	3078	3045	19.20
3	A	3067	3033	12.65
4	A	3059	3026	3.32
5	A	3058	3025	9.78
6	A	3044	3011	3.39
7	A	3013	2980	6.08
8	A	2960	2928	9.16
9	A	2956	2924	12.90
10	A	2928	2897	13.91
11	A	1713	1694	3.01
12	A	1682	1664	18.79
13	A	1413	1398	9.92
14	A	1399	1384	2.18
15	A	1396	1381	15.26
16	A	1373	1358	24.05
17	A	1362	1348	5.05
18	A	1327	1312	5.42
19	A	1282	1268	0.03
20	A	1269	1255	1.76
21	A	1235	1221	0.51
22	A	1167	1155	3.05
23	A	1101	1089	3.10
24	A	1050	1039	9.32
25	A	1012	1001	0.68
26	A	996	986	10.79
27	A	975	964	1.66
28	A	971	960	0.42
29	A	950	940	14.94
30	A	920	910	6.25
31	A	905	895	29.99
32	A	870	861	7.80
33	A	707	699	29.94
34	A	590	583	9.50
35	A	557	551	3.67
36	A	513	507	17.52
37	A	392	387	0.37
38	A	298	295	0.03
39	A	210	208	0.13
40	A	158	156	0.18
41	A	142	140	0.41
42	A	39	38	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-2.248	0.022	-0.758
H2	-3.208	0.501	-0.505
H3	-1.653	0.742	-1.336
H4	-2.495	-0.819	-1.425
C5	-1.548	-0.450	0.453
H6	-2.077	-1.205	1.047
C7	-0.355	-0.054	0.887
H8	0.041	-0.516	1.798
C9	0.526	0.949	0.252
H10	0.006	1.472	-0.570
H11	0.761	1.747	0.983
C12	1.809	0.398	-0.259
H13	2.552	1.136	-0.582
C14	2.093	-0.893	-0.347
H15	3.051	-1.241	-0.735
H16	1.363	-1.647	-0.039

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1020	1.0987	1.1015	1.4761	2.1888	2.5089	3.4732	3.0951	2.6869	3.8810	4.1049	4.9310	4.4555	5.4479	4.0423
H2	1.1020		1.7793	1.7602	2.1388	2.5680	3.2218	4.1098	3.8363	3.3576	4.4177	5.0237	5.7952	5.4831	6.5009	5.0713
H3	1.0987	1.7793		1.7766	2.1522	3.1058	2.6938	3.7778	2.7044	1.9670	3.4945	3.6418	4.2902	4.2051	5.1405	4.0600
H4	1.1015	1.7602	1.7766		2.1351	2.5365	3.2418	4.1124	3.8821	3.4980	4.7943	4.6221	5.4778	4.7133	5.6048	4.1819
C5	1.4761	2.1388	2.1522	2.1351		1.0957	1.3302	2.0834	2.5109	2.6757	3.2315	3.5352	4.5166	3.7545	4.8159	3.1855
H6	2.1888	2.5680	3.1058	2.5365	1.0957		2.0769	2.3503	3.4708	3.7573	4.0947	4.4011	5.4363	4.4075	5.4287	3.6336
C7	2.5089	3.2218	2.6938	3.2418	1.3302	2.0769		1.0958	1.4785	2.1407	2.1206	2.4900	3.4674	2.8672	3.9552	2.5190
H8	3.4732	4.1098	3.7778	4.1124	2.0834	2.3503	1.0958		2.1842	3.0924	2.5101	2.8618	3.8332	2.9924	4.0002	2.5295
C9	3.0951	3.8363	2.7044	3.8821	2.5109	3.4708	1.4785	2.1842		1.1053	1.1067	1.4869	2.1985	2.4917	3.4854	2.7430
H10	2.6869	3.3576	1.9670	3.4980	2.6757	3.7573	2.1407	3.0924	1.1053		1.7490	2.1224	2.5687	3.1627	4.0825	3.4430
H11	3.8810	4.4177	3.4945	4.7943	3.2315	4.0947	2.1206	2.5101	1.1067	1.7490		2.1122	2.4554	3.2423	4.1381	3.5946
C12	4.1049	5.0237	3.6418	4.6221	3.5352	4.4011	2.4900	2.8618	1.4869	2.1224	2.1122		1.0960	1.3244	2.1107	2.1039
H13	4.9310	5.7952	4.2902	5.4778	4.5166	5.4363	3.4674	3.8332	2.1985	2.5687	2.4554	1.0960		2.0933	2.4337	3.0743
C14	4.4555	5.4831	4.2051	4.7133	3.7545	4.4075	2.8672	2.9924	2.4917	3.1627	3.2423	1.3244	2.0933		1.0907	1.0938
H15	5.4479	6.5009	5.1405	5.6048	4.8159	5.4287	3.9552	4.0002	3.4854	4.0825	4.1381	2.1107	2.4337	1.0907		1.8709
H16	4.0423	5.0713	4.0600	4.1819	3.1855	3.6336	2.5190	2.5295	2.7430	3.4430	3.5946	2.1039	3.0743	1.0938	1.8709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.875	C1	C5	C7	126.684
H2	C1	H3	107.908	H2	C1	H4	106.035
H2	C1	C5	111.293	H3	C1	H4	107.696
H3	C1	C5	112.593	H4	C1	C5	111.016
C5	C7	H8	118.033	C5	C7	C9	126.674
H6	C5	C7	117.441	C7	C9	H10	111.070
C7	C9	H11	109.384	C7	C9	C12	114.208
H8	C7	C9	115.286	C9	C12	H13	115.848
C9	C12	C14	124.720	H10	C9	H11	104.500
H10	C9	C12	109.037	H11	C9	C12	108.154
C12	C14	H15	121.540	C12	C14	H16	120.623
H13	C12	C14	119.432	H15	C14	H16	117.834

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

using model chemistry: LSDA/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	-0.323
2	H	0.124
3	H	0.108
4	H	0.123
5	C	-0.132
6	H	0.120
7	C	-0.178
8	H	0.139
9	C	-0.171
10	H	0.111
11	H	0.122
12	C	-0.104
13	H	0.124
14	C	-0.293
15	H	0.117
16	H	0.113

	x	y	z	Total
	-0.451	0.412	-0.173	0.634
CHELPG
AIM
ESP

	x	y	z
x	13.467	0.163	0.351
y	0.163	10.616	-0.074
z	0.351	-0.074	8.772

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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