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	hartrees
Energy at 0K	-233.042581
Energy at 298.15K	-233.052607
Nuclear repulsion energy	217.957922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3367	3059	24.18
2	A	3296	2994	41.98
3	A	3292	2991	20.99
4	A	3272	2973	34.43
5	A	3269	2970	19.27
6	A	3257	2959	9.98
7	A	3204	2911	20.81
8	A	3201	2908	36.13
9	A	3159	2870	34.88
10	A	3149	2861	42.08
11	A	1879	1707	2.20
12	A	1845	1676	16.26
13	A	1614	1466	8.16
14	A	1602	1455	7.39
15	A	1601	1454	3.16
16	A	1566	1423	4.53
17	A	1558	1415	3.86
18	A	1524	1385	2.65
19	A	1465	1331	8.65
20	A	1432	1301	1.49
21	A	1394	1266	0.55
22	A	1334	1212	1.54
23	A	1218	1107	3.17
24	A	1177	1069	8.79
25	A	1170	1063	5.25
26	A	1136	1032	10.16
27	A	1120	1018	1.02
28	A	1079	980	6.93
29	A	1068	970	43.95
30	A	1028	934	2.82
31	A	974	885	4.83
32	A	936	850	6.90
33	A	794	721	29.79
34	A	653	593	7.51
35	A	606	550	0.87
36	A	567	516	11.68
37	A	433	394	0.52
38	A	308	280	0.02
39	A	226	206	0.20
40	A	139	126	0.07
41	A	128	116	0.23
42	A	44	40	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.291	-0.234	-0.756
H2	-3.228	0.311	-0.667
H3	-1.706	0.226	-1.542
H4	-2.538	-1.244	-1.073
C5	-1.576	-0.268	0.567
H6	-2.114	-0.773	1.355
C7	-0.392	0.233	0.873
H8	-0.041	0.093	1.883
C9	0.549	0.998	-0.019
H10	0.070	1.277	-0.952
H11	0.798	1.938	0.473
C12	1.846	0.290	-0.340
H13	2.586	0.908	-0.826
C14	2.137	-0.972	-0.099
H15	3.093	-1.381	-0.376
H16	1.440	-1.640	0.376

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0875	1.0821	1.0871	1.5039	2.1861	2.5444	3.4837	3.1819	2.8099	3.9705	4.1900	5.0093	4.5366	5.5175	4.1442
H2	1.0875		1.7571	1.7484	2.1417	2.5506	3.2274	4.0879	3.8930	3.4482	4.4889	5.0838	5.8467	5.5452	6.5496	5.1652
H3	1.0821	1.7571		1.7532	2.1696	3.0915	2.7486	3.8108	2.8284	2.1464	3.6411	3.7498	4.4045	4.2763	5.1933	4.1298
H4	1.0871	1.7484	1.7532		2.1369	2.5095	3.2513	4.0946	3.9583	3.6297	4.8623	4.7020	5.5635	4.7835	5.6758	4.2521
C5	1.5039	2.1417	2.1696	2.1369		1.0798	1.3212	2.0546	2.5420	2.7211	3.2418	3.5835	4.5440	3.8372	4.8914	3.3186
H6	2.1861	2.5506	3.0915	2.5095	1.0798		2.0515	2.3082	3.4808	3.7811	4.0747	4.4366	5.4476	4.4972	5.5209	3.7870
C7	2.5444	3.2274	2.7486	3.2513	1.3212	2.0515		1.0793	1.5054	2.1525	2.1171	2.5462	3.4948	2.9654	4.0389	2.6670
H8	3.4837	4.0879	3.8108	4.0946	2.0546	2.3082	1.0793		2.1875	3.0746	2.4686	2.9226	3.8608	3.1314	4.1351	2.7330
C9	3.1819	3.8930	2.8284	3.9583	2.5420	3.4808	1.5054	2.1875		1.0853	1.0896	1.5118	2.1932	2.5317	3.5014	2.8124
H10	2.8099	3.4482	2.1464	3.6297	2.7211	3.7811	2.1525	3.0746	1.0853		1.7310	2.1216	2.5463	3.1718	4.0665	3.4858
H11	3.9705	4.4889	3.6411	4.8623	3.2418	4.0747	2.1171	2.4686	1.0896	1.7310		2.1154	2.4388	3.2540	4.1238	3.6365
C12	4.1900	5.0838	3.7498	4.7020	3.5835	4.4366	2.5462	2.9226	1.5118	2.1216	2.1154		1.0800	1.3178	2.0858	2.0985
H13	5.0093	5.8467	4.4045	5.5635	4.5440	5.4476	3.4948	3.8608	2.1932	2.5463	2.4388	1.0800		2.0654	2.3874	3.0418
C14	4.5366	5.5452	4.2763	4.7835	3.8372	4.4972	2.9654	3.1314	2.5317	3.1718	3.2540	1.3178	2.0654		1.0762	1.0759
H15	5.5175	6.5496	5.1933	5.6758	4.8914	5.5209	4.0389	4.1351	3.5014	4.0665	4.1238	2.0858	2.3874	1.0762		1.8345
H16	4.1442	5.1652	4.1298	4.2521	3.3186	3.7870	2.6670	2.7330	2.8124	3.4858	3.6365	2.0985	3.0418	1.0759	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.593	C1	C5	C7	128.365
H2	C1	H3	108.166	H2	C1	H4	107.032
H2	C1	C5	110.437	H3	C1	H4	107.849
H3	C1	C5	113.053	H4	C1	C5	110.084
C5	C7	H8	117.361	C5	C7	C9	128.017
H6	C5	C7	117.043	C7	C9	H10	111.342
C7	C9	H11	108.272	C7	C9	C12	115.107
H8	C7	C9	114.620	C9	C12	H13	114.579
C9	C12	C14	126.810	H10	C9	H11	105.483
H10	C9	C12	108.434	H11	C9	C12	107.708
C12	C14	H15	120.879	C12	C14	H16	122.165
H13	C12	C14	118.609	H15	C14	H16	116.955

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

using model chemistry: HF/6-311G**

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	-0.209
2	H	0.099
3	H	0.093
4	H	0.099
5	C	-0.148
6	H	0.095
7	C	-0.183
8	H	0.100
9	C	-0.107
10	H	0.108
11	H	0.112
12	C	-0.176
13	H	0.095
14	C	-0.189
15	H	0.105
16	H	0.106

	x	y	z	Total
	-0.321	0.264	-0.219	0.470
CHELPG
AIM
ESP

	x	y	z
x	11.712	0.351	0.343
y	0.351	9.524	-0.457
z	0.343	-0.457	7.597

<r²>	212.619
(<r²>)^1/2	14.581

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

using model chemistry: HF/6-311G**

States and conformations

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