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	hartrees
Energy at 0K	-234.461998
Energy at 298.15K	-234.471738
HF Energy	-234.461998
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3127	31.61
2	A'	3164	3102	1.70
3	A'	3099	3038	15.19
4	A'	3084	3024	49.23
5	A'	3065	3005	48.16
6	A'	3060	3000	7.27
7	A'	2997	2938	25.75
8	A'	2940	2883	42.19
9	A'	1683	1650	11.75
10	A'	1633	1601	1.67
11	A'	1519	1490	5.66
12	A'	1469	1440	0.56
13	A'	1465	1437	18.12
14	A'	1413	1385	1.81
15	A'	1391	1363	0.84
16	A'	1379	1352	11.20
17	A'	1311	1285	0.76
18	A'	1299	1273	9.79
19	A'	1168	1145	0.27
20	A'	1065	1044	3.19
21	A'	1039	1019	4.41
22	A'	926	908	2.17
23	A'	802	786	5.09
24	A'	710	696	1.63
25	A'	420	412	0.43
26	A'	281	276	2.19
27	A'	191	187	0.45
28	A"	3078	3018	35.05
29	A"	2960	2902	26.43
30	A"	1510	1480	5.19
31	A"	1291	1266	0.19
32	A"	1091	1069	3.11
33	A"	1019	999	10.53
34	A"	960	941	2.41
35	A"	876	859	40.64
36	A"	819	803	1.44
37	A"	751	736	2.54
38	A"	614	602	22.37
39	A"	387	380	0.00
40	A"	309	303	0.00
41	A"	115	113	0.20
42	A"	65	63	0.30

Atom	x (Å)	y (Å)	z (Å)
H1	-2.068	1.266	0.000
C2	-1.234	0.555	0.000
H3	0.026	2.212	0.000
C4	0.000	1.116	0.000
H5	1.395	-0.584	0.000
C6	1.321	0.502	0.000
H7	3.443	0.746	0.000
H8	2.448	2.316	0.000
C9	2.463	1.224	0.000
H10	-2.383	-0.995	0.873
H11	-2.383	-0.995	-0.873
C12	-1.714	-0.876	0.000
H13	-1.220	-2.988	0.000
H14	-0.053	-1.991	-0.891
H15	-0.053	-1.991	0.891
C16	-0.695	-2.021	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0959	2.2975	2.0735	3.9257	3.4744	5.5360	4.6369	4.5315	2.4439	2.4439	2.1707	4.3377	3.9319	3.9319	3.5622
C2	1.0959		2.0813	1.3556	2.8647	2.5559	4.6814	4.0817	3.7571	2.1179	2.1179	1.5091	3.5431	2.9444	2.9444	2.6319
H3	2.2975	2.0813		1.0960	3.1128	2.1451	3.7189	2.4249	2.6303	4.1048	4.1048	3.5439	5.3470	4.2966	4.2966	4.2940
C4	2.0735	1.3556	1.0960		2.1988	1.4570	3.4633	2.7265	2.4655	3.3014	3.3014	2.6278	4.2816	3.2325	3.2325	3.2135
H5	3.9257	2.8647	3.1128	2.1988		1.0886	2.4427	3.0853	2.0995	3.8992	3.8992	3.1222	3.5518	2.2064	2.2064	2.5364
C6	3.4744	2.5559	2.1451	1.4570	1.0886		2.1360	2.1353	1.3504	4.0901	4.0901	3.3335	4.3174	2.9828	2.9828	3.2303
H7	5.5360	4.6814	3.7189	3.4633	2.4427	2.1360		1.8587	1.0903	6.1437	6.1437	5.4064	5.9741	4.5286	4.5286	4.9787
H8	4.6369	4.0817	2.4249	2.7265	3.0853	2.1353	1.8587		1.0927	5.9220	5.9220	5.2452	6.4489	5.0594	5.0594	5.3566
C9	4.5315	3.7571	2.6303	2.4655	2.0995	1.3504	1.0903	1.0927		5.4011	5.4011	4.6749	5.5947	4.1779	4.1779	4.5281
H10	2.4439	2.1179	4.1048	3.3014	3.8992	4.0901	6.1437	5.9220	5.4011		1.7455	1.1064	2.4674	3.0877	2.5343	2.1597
H11	2.4439	2.1179	4.1048	3.3014	3.8992	4.0901	6.1437	5.9220	5.4011	1.7455		1.1064	2.4674	2.5343	3.0877	2.1597
C12	2.1707	1.5091	3.5439	2.6278	3.1222	3.3335	5.4064	5.2452	4.6749	1.1064	1.1064		2.1694	2.1900	2.1900	1.5329
H13	4.3377	3.5431	5.3470	4.2816	3.5518	4.3174	5.9741	6.4489	5.5947	2.4674	2.4674	2.1694		1.7749	1.7749	1.1000
H14	3.9319	2.9444	4.2966	3.2325	2.2064	2.9828	4.5286	5.0594	4.1779	3.0877	2.5343	2.1900	1.7749		1.7821	1.0989
H15	3.9319	2.9444	4.2966	3.2325	2.2064	2.9828	4.5286	5.0594	4.1779	2.5343	3.0877	2.1900	1.7749	1.7821		1.0989
C16	3.5622	2.6319	4.2940	3.2135	2.5364	3.2303	4.9787	5.3566	4.5281	2.1597	2.1597	1.5329	1.1000	1.0989	1.0989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.687	H1	C2	C12	111.524
C2	C4	H3	115.578	C2	C4	C6	131.268
C2	C12	H10	106.963	C2	C12	H11	106.963
C2	C12	C16	120.490	H3	C4	C6	113.155
C4	C2	C12	133.789	C4	C6	H5	118.961
C4	C6	C9	122.627	H5	C6	C9	118.412
C6	C9	H7	121.802	C6	C9	H8	121.516
H7	C9	H8	116.682	H10	C12	H11	104.051
H10	C12	C16	108.590	H11	C12	C16	108.590
C12	C16	H13	109.845	C12	C16	H14	111.663
C12	C16	H15	111.663	H13	C16	H14	107.508
H13	C16	H15	107.508	H14	C16	H15	108.477

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

using model chemistry: B97D3/6-31G*

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	H	0.126
2	C	-0.124
3	H	0.122
4	C	-0.135
5	H	0.133
6	C	-0.056
7	H	0.144
8	H	0.143
9	C	-0.368
10	H	0.155
11	H	0.155
12	C	-0.300
13	H	0.148
14	H	0.161
15	H	0.161
16	C	-0.466

	x	y	z	Total
	-0.558	-0.477	0.000	0.734
CHELPG
AIM
ESP

	x	y	z
x	15.324	2.700	0.000
y	2.700	10.344	0.000
z	0.000	0.000	5.268

<r²>	220.441
(<r²>)^1/2	14.847

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

using model chemistry: B97D3/6-31G*

States and conformations

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