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	hartrees
Energy at 0K	-234.309125
Energy at 298.15K	-234.318779
HF Energy	-234.053958
Nuclear repulsion energy	217.230608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3113	17.54
2	A	3199	3037	7.76
3	A	3194	3031	44.86
4	A	3177	3016	39.91
5	A	3176	3015	7.78
6	A	3165	3004	1.22
7	A	3123	2964	22.11
8	A	3095	2938	21.12
9	A	3071	2915	22.37
10	A	3046	2892	28.99
11	A	1753	1664	1.49
12	A	1732	1644	11.73
13	A	1545	1467	7.11
14	A	1534	1456	4.67
15	A	1524	1447	4.34
16	A	1482	1407	2.84
17	A	1473	1398	4.22
18	A	1447	1373	3.81
19	A	1372	1303	6.72
20	A	1349	1281	1.09
21	A	1320	1253	0.50
22	A	1253	1190	1.94
23	A	1154	1095	1.37
24	A	1112	1055	9.53
25	A	1089	1034	0.44
26	A	1048	995	12.94
27	A	1023	971	1.48
28	A	1014	962	0.23
29	A	982	932	4.82
30	A	940	893	26.03
31	A	936	889	8.29
32	A	894	849	3.31
33	A	740	702	25.16
34	A	608	577	5.98
35	A	570	541	2.10
36	A	531	504	11.12
37	A	397	377	0.31
38	A	297	282	0.01
39	A	211	201	0.07
40	A	136	129	0.26
41	A	128	121	0.11
42	A	40	38	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.324	0.234	-0.624
H2	-3.264	0.511	-0.145
H3	-1.804	1.143	-0.902
H4	-2.555	-0.321	-1.537
C5	-1.531	-0.597	0.272
H6	-1.959	-1.476	0.577
C7	-0.293	-0.332	0.742
H8	0.117	-1.027	1.367
C9	0.513	0.848	0.452
H10	-0.021	1.522	-0.207
H11	0.724	1.367	1.391
C12	1.787	0.507	-0.186
H13	2.434	1.265	-0.419
C14	2.141	-0.747	-0.478
H15	3.043	-0.932	-0.924
H16	1.522	-1.527	-0.264

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0910	1.0834	1.0928	1.4576	2.1209	2.5129	3.3941	3.0965	2.6719	3.8262	4.1438	4.8731	4.5745	5.5006	4.2455
H2	1.0910		1.7618	1.7705	2.0997	2.4842	3.2137	4.0114	3.8394	3.3978	4.3588	5.0516	5.7544	5.5602	6.5170	5.2035
H3	1.0834	1.7618		1.7637	2.1165	3.0108	2.6758	3.6807	2.6997	1.9506	3.4200	3.7162	4.2668	4.3950	5.2722	4.3120
H4	1.0928	1.7705	1.7637		2.0972	2.4811	3.2110	4.0093	3.8387	3.4038	4.7091	4.6220	5.3527	4.8328	5.6641	4.4377
C5	1.4576	2.0997	2.1165	2.0972		1.0238	1.3501	2.0249	2.5097	2.6457	3.1930	3.5266	4.4345	3.7507	4.7392	3.2357
H6	2.1209	2.4842	3.0108	2.4811	1.0238		2.0277	2.2670	3.3954	3.6547	3.9932	4.3070	5.2732	4.2965	5.2509	3.5820
C7	2.5129	3.2137	2.6758	3.2110	1.3501	2.0277		1.0209	1.4584	2.1006	2.0843	2.4274	3.3670	2.7543	3.7766	2.3943
H8	3.3941	4.0114	3.6807	4.0093	2.0249	2.2670	1.0209		2.1237	2.9993	2.4704	2.7486	3.7167	2.7530	3.7171	2.2098
C9	3.0965	3.8394	2.6997	3.8387	2.5097	3.3954	1.4584	2.1237		1.0836	1.0939	1.4644	2.1498	2.4614	3.3850	2.6773
H10	2.6719	3.3978	1.9506	3.4038	2.6457	3.6547	2.1006	2.9993	1.0836		1.7700	2.0733	2.4773	3.1460	3.9902	3.4173
H11	3.8262	4.3588	3.4200	4.7091	3.1930	3.9932	2.0843	2.4704	1.0939	1.7700		2.0873	2.4927	3.1583	4.0030	3.4282
C12	4.1438	5.0516	3.7162	4.6220	3.5266	4.3070	2.4274	2.7486	1.4644	2.0733	2.0873		1.0234	1.3360	2.0478	2.0528
H13	4.8731	5.7544	4.2668	5.3527	4.4345	5.2732	3.3670	3.7167	2.1498	2.4773	2.4927	1.0234		2.0345	2.3351	2.9412
C14	4.5745	5.5602	4.3950	4.8328	3.7507	4.2965	2.7543	2.7530	2.4614	3.1460	3.1583	1.3360	2.0345		1.0227	1.0183
H15	5.5006	6.5170	5.2722	5.6641	4.7392	5.2509	3.7766	3.7171	3.3850	3.9902	4.0030	2.0478	2.3351	1.0227		1.7614
H16	4.2455	5.2035	4.3120	4.4377	3.2357	3.5820	2.3943	2.2098	2.6773	3.4173	3.4282	2.0528	2.9412	1.0183	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.365	C1	C5	C7	126.969
H2	C1	H3	108.241	H2	C1	H4	108.335
H2	C1	C5	110.119	H3	C1	H4	108.279
H3	C1	C5	111.963	H4	C1	C5	109.809
C5	C7	H8	116.620	C5	C7	C9	126.613
H6	C5	C7	116.666	C7	C9	H10	110.593
C7	C9	H11	108.657	C7	C9	C12	112.300
H8	C7	C9	116.767	C9	C12	H13	118.491
C9	C12	C14	122.962	H10	C9	H11	108.752
H10	C9	C12	107.979	H11	C9	C12	108.481
C12	C14	H15	119.911	C12	C14	H16	120.773
H13	C12	C14	118.547	H15	C14	H16	119.316

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

using model chemistry: B2PLYP/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	-0.501
2	H	0.163
3	H	0.163
4	H	0.164
5	C	-0.126
6	H	0.145
7	C	-0.131
8	H	0.150
9	C	-0.355
10	H	0.166
11	H	0.161
12	C	-0.098
13	H	0.146
14	C	-0.358
15	H	0.152
16	H	0.160

	x	y	z
x	11.283	0.428	0.176
y	0.428	8.869	-0.460
z	0.176	-0.460	6.956

<r²>	212.360
(<r²>)^1/2	14.573

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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