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	hartrees
Energy at 0K	-234.536546
Energy at 298.15K	-234.546511
Nuclear repulsion energy	217.169915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3118	20.77
2	A'	3225	3096	0.24
3	A'	3149	3024	34.69
4	A'	3147	3022	8.06
5	A'	3125	3000	2.58
6	A'	3123	2998	41.10
7	A'	3051	2930	20.31
8	A'	3013	2893	28.15
9	A'	1737	1667	14.48
10	A'	1671	1605	2.46
11	A'	1515	1454	6.92
12	A'	1471	1412	9.44
13	A'	1462	1403	14.36
14	A'	1413	1357	4.00
15	A'	1398	1342	0.83
16	A'	1385	1330	5.56
17	A'	1336	1283	0.33
18	A'	1300	1248	9.70
19	A'	1180	1133	0.87
20	A'	1080	1037	5.21
21	A'	1051	1009	2.23
22	A'	940	902	3.17
23	A'	820	787	6.44
24	A'	718	690	1.82
25	A'	422	405	0.55
26	A'	276	265	2.36
27	A'	205	197	0.39
28	A"	3131	3007	28.31
29	A"	3033	2912	16.84
30	A"	1503	1443	8.15
31	A"	1300	1248	0.42
32	A"	1097	1053	4.10
33	A"	1046	1005	12.13
34	A"	998	958	2.18
35	A"	932	894	47.91
36	A"	833	800	3.30
37	A"	762	732	1.11
38	A"	630	605	30.18
39	A"	405	389	0.06
40	A"	326	313	0.03
41	A"	122	117	0.29
42	A"	81	78	0.37

Atom	x (Å)	y (Å)	z (Å)
H1	-2.046	1.260	0.000
C2	-1.220	0.552	0.000
H3	0.025	2.195	0.000
C4	0.000	1.108	0.000
H5	1.394	-0.582	0.000
C6	1.318	0.497	0.000
H7	3.418	0.746	0.000
H8	2.418	2.300	0.000
C9	2.443	1.216	0.000
H10	-2.365	-0.978	0.865
H11	-2.365	-0.978	-0.865
C12	-1.700	-0.867	0.000
H13	-1.225	-2.965	0.000
H14	-0.059	-1.988	-0.885
H15	-0.059	-1.988	0.885
C16	-0.697	-2.010	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0880	2.2724	2.0516	3.9019	3.4489	5.4876	4.5841	4.4887	2.4205	2.4205	2.1547	4.3037	3.9085	3.9085	3.5367
C2	1.0880		2.0615	1.3402	2.8489	2.5377	4.6412	4.0363	3.7217	2.0981	2.0981	1.4980	3.5169	2.9291	2.9291	2.6144
H3	2.2724	2.0615		1.0880	3.0963	2.1344	3.6894	2.3959	2.6086	4.0659	4.0659	3.5146	5.3096	4.2765	4.2765	4.2667
C4	2.0516	1.3402	1.0880		2.1903	1.4522	3.4367	2.6965	2.4449	3.2700	3.2700	2.6054	4.2529	3.2199	3.2199	3.1944
H5	3.9019	2.8489	3.0963	2.1903		1.0813	2.4201	3.0586	2.0808	3.8777	3.8777	3.1068	3.5411	2.2071	2.2071	2.5324
C6	3.4489	2.5377	2.1344	1.4522	1.0813		2.1147	2.1128	1.3349	4.0602	4.0602	3.3111	4.2953	2.9751	2.9751	3.2160
H7	5.4876	4.6412	3.6894	3.4367	2.4201	2.1147		1.8478	1.0823	6.0958	6.0958	5.3653	5.9434	4.5103	4.5103	4.9523
H8	4.5841	4.0363	2.3959	2.6965	3.0586	2.1128	1.8478		1.0849	5.8632	5.8632	5.1952	6.4029	5.0307	5.0307	5.3182
C9	4.4887	3.7217	2.6086	2.4449	2.0808	1.3349	1.0823	1.0849		5.3547	5.3547	4.6362	5.5613	4.1596	4.1596	4.5012
H10	2.4205	2.0981	4.0659	3.2700	3.8777	4.0602	6.0958	5.8632	5.3547		1.7309	1.0973	2.4487	3.0658	2.5173	2.1435
H11	2.4205	2.0981	4.0659	3.2700	3.8777	4.0602	6.0958	5.8632	5.3547	1.7309		1.0973	2.4487	2.5173	3.0658	2.1435
C12	2.1547	1.4980	3.5146	2.6054	3.1068	3.3111	5.3653	5.1952	4.6362	1.0973	1.0973		2.1509	2.1749	2.1749	1.5200
H13	4.3037	3.5169	5.3096	4.2529	3.5411	4.2953	5.9434	6.4029	5.5613	2.4487	2.4487	2.1509		1.7598	1.7598	1.0914
H14	3.9085	2.9291	4.2765	3.2199	2.2071	2.9751	4.5103	5.0307	4.1596	3.0658	2.5173	2.1749	1.7598		1.7693	1.0910
H15	3.9085	2.9291	4.2765	3.2199	2.2071	2.9751	4.5103	5.0307	4.1596	2.5173	3.0658	2.1749	1.7598	1.7693		1.0910
C16	3.5367	2.6144	4.2667	3.1944	2.5324	3.2160	4.9523	5.3182	4.5012	2.1435	2.1435	1.5200	1.0914	1.0910	1.0910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.922	H1	C2	C12	111.890
C2	C4	H3	115.809	C2	C4	C6	130.631
C2	C12	H10	106.871	C2	C12	H11	106.871
C2	C12	C16	120.053	H3	C4	C6	113.560
C4	C2	C12	133.188	C4	C6	H5	118.929
C4	C6	C9	122.558	H5	C6	C9	118.514
C6	C9	H7	121.704	C6	C9	H8	121.302
H7	C9	H8	116.994	H10	C12	H11	104.131
H10	C12	C16	108.889	H11	C12	C16	108.889
C12	C16	H13	109.822	C12	C16	H14	111.752
C12	C16	H15	111.752	H13	C16	H14	107.486
H13	C16	H15	107.486	H14	C16	H15	108.357

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

using model chemistry: B1B95/6-311G**

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	H	0.113
2	C	-0.140
3	H	0.102
4	C	-0.116
5	H	0.119
6	C	-0.133
7	H	0.117
8	H	0.112
9	C	-0.225
10	H	0.138
11	H	0.138
12	C	-0.242
13	H	0.126
14	H	0.134
15	H	0.134
16	C	-0.377

	x	y	z	Total
	-0.558	-0.485	0.000	0.739
CHELPG
AIM
ESP

	x	y	z
x	15.481	2.702	0.000
y	2.702	10.743	0.000
z	0.000	0.000	6.223

<r²>	217.907
(<r²>)^1/2	14.762

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

using model chemistry: B1B95/6-311G**

States and conformations

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