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	hartrees
Energy at 0K	-234.617844
Energy at 298.15K	-234.627731
Nuclear repulsion energy	215.920850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3117	24.33
2	A'	3220	3092	2.32
3	A'	3159	3034	11.25
4	A'	3145	3020	39.58
5	A'	3122	2998	4.62
6	A'	3114	2990	44.56
7	A'	3052	2931	20.40
8	A'	3000	2881	34.69
9	A'	1734	1665	11.14
10	A'	1678	1611	1.39
11	A'	1543	1482	6.45
12	A'	1501	1442	1.85
13	A'	1496	1436	15.63
14	A'	1444	1387	2.29
15	A'	1421	1365	0.60
16	A'	1411	1355	10.67
17	A'	1340	1286	0.40
18	A'	1324	1272	8.95
19	A'	1189	1141	0.36
20	A'	1086	1043	3.82
21	A'	1058	1016	3.65
22	A'	942	905	2.04
23	A'	813	781	4.44
24	A'	721	692	2.00
25	A'	427	410	0.50
26	A'	283	272	2.34
27	A'	192	185	0.34
28	A"	3126	3002	31.11
29	A"	3017	2897	23.42
30	A"	1535	1474	5.37
31	A"	1319	1266	0.23
32	A"	1117	1073	3.00
33	A"	1053	1011	9.08
34	A"	1001	961	1.93
35	A"	925	888	41.65
36	A"	843	809	1.83
37	A"	771	740	2.00
38	A"	635	610	21.61
39	A"	391	376	0.00
40	A"	304	292	0.00
41	A"	125	121	0.12
42	A"	81	78	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	-2.057	1.263	0.000
C2	-1.225	0.556	0.000
H3	0.024	2.208	0.000
C4	0.000	1.117	0.000
H5	1.397	-0.578	0.000
C6	1.324	0.505	0.000
H7	3.435	0.750	0.000
H8	2.442	2.312	0.000
C9	2.457	1.223	0.000
H10	-2.377	-0.988	0.869
H11	-2.377	-0.988	-0.869
C12	-1.710	-0.873	0.000
H13	-1.235	-2.983	0.000
H14	-0.061	-2.005	-0.888
H15	-0.061	-2.005	0.888
C16	-0.702	-2.026	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0915	2.2853	2.0619	3.9137	3.4648	5.5156	4.6197	4.5142	2.4343	2.4343	2.1644	4.3257	3.9315	3.9315	3.5572
C2	1.0915		2.0712	1.3475	2.8569	2.5498	4.6643	4.0662	3.7426	2.1131	2.1131	1.5089	3.5396	2.9505	2.9505	2.6343
H3	2.2853	2.0712		1.0914	3.1055	2.1426	3.7091	2.4205	2.6247	4.0906	4.0906	3.5353	5.3419	4.3066	4.3066	4.2954
C4	2.0619	1.3475	1.0914		2.1961	1.4587	3.4544	2.7190	2.4596	3.2914	3.2914	2.6233	4.2821	3.2464	3.2464	3.2198
H5	3.9137	2.8569	3.1055	2.1961		1.0848	2.4326	3.0727	2.0901	3.8942	3.8942	3.1204	3.5655	2.2250	2.2250	2.5498
C6	3.4648	2.5498	2.1426	1.4587	1.0848		2.1252	2.1251	1.3420	4.0839	4.0839	3.3317	4.3259	3.0009	3.0009	3.2414
H7	5.5156	4.6643	3.7091	3.4544	2.4326	2.1252		1.8500	1.0861	6.1280	6.1280	5.3945	5.9789	4.5389	4.5389	4.9819
H8	4.6197	4.0662	2.4205	2.7190	3.0727	2.1251	1.8500		1.0883	5.9047	5.9047	5.2326	6.4466	5.0685	5.0685	5.3571
C9	4.5142	3.7426	2.6247	2.4596	2.0901	1.3420	1.0861	1.0883		5.3864	5.3864	4.6645	5.5972	4.1897	4.1897	4.5317
H10	2.4343	2.1131	4.0906	3.2914	3.8942	4.0839	6.1280	5.9047	5.3864		1.7389	1.1019	2.4584	3.0802	2.5299	2.1537
H11	2.4343	2.1131	4.0906	3.2914	3.8942	4.0839	6.1280	5.9047	5.3864	1.7389		1.1019	2.4584	2.5299	3.0802	2.1537
C12	2.1644	1.5089	3.5353	2.6233	3.1204	3.3317	5.3945	5.2326	4.6645	1.1019	1.1019		2.1633	2.1884	2.1884	1.5310
H13	4.3257	3.5396	5.3419	4.2821	3.5655	4.3259	5.9789	6.4466	5.5972	2.4584	2.4584	2.1633		1.7672	1.7672	1.0960
H14	3.9315	2.9505	4.3066	3.2464	2.2250	3.0009	4.5389	5.0685	4.1897	3.0802	2.5299	2.1884	1.7672		1.7754	1.0952
H15	3.9315	2.9505	4.3066	3.2464	2.2250	3.0009	4.5389	5.0685	4.1897	2.5299	3.0802	2.1884	1.7672	1.7754		1.0952
C16	3.5572	2.6343	4.2954	3.2198	2.5498	3.2414	4.9819	5.3571	4.5317	2.1537	2.1537	1.5310	1.0960	1.0952	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.027	H1	C2	C12	111.670
C2	C4	H3	115.857	C2	C4	C6	130.601
C2	C12	H10	107.030	C2	C12	H11	107.030
C2	C12	C16	120.122	H3	C4	C6	113.542
C4	C2	C12	133.303	C4	C6	H5	118.667
C4	C6	C9	122.803	H5	C6	C9	118.530
C6	C9	H7	121.797	C6	C9	H8	121.603
H7	C9	H8	116.600	H10	C12	H11	104.184
H10	C12	C16	108.674	H11	C12	C16	108.674
C12	C16	H13	109.756	C12	C16	H14	111.800
C12	C16	H15	111.800	H13	C16	H14	107.503
H13	C16	H15	107.503	H14	C16	H15	108.293

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: B3LYP/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	CHELPG	ESP
1	H	0.122	0.103	0.087
2	C	-0.119	-0.274	-0.185
3	H	0.117	0.094	0.138
4	C	-0.130	-0.110	-0.212
5	H	0.128	0.092	0.100
6	C	-0.051	0.033	0.028
7	H	0.140	0.150	0.162
8	H	0.138	0.162	0.169
9	C	-0.359	-0.422	-0.435
10	H	0.150	-0.054	-0.015
11	H	0.150	-0.054	-0.015
12	C	-0.288	0.344	0.247
13	H	0.144	0.008	0.059
14	H	0.155	0.018	0.080
15	H	0.155	0.018	0.080
16	C	-0.452	-0.106	-0.287

	x	y	z	Total
	-0.527	-0.453	0.000	0.696
CHELPG	-0.457	-0.383	0.000	0.597
AIM
ESP	-0.498	-0.429	0.000	0.657

	x	y	z
x	14.854	2.664	0.000
y	2.664	10.090	0.000
z	0.000	0.000	5.183

<r²>	220.204
(<r²>)^1/2	14.839

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)