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	hartrees
Energy at 0K	-233.064301
Energy at 298.15K	-233.074571
Nuclear repulsion energy	217.409102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3070	16.66
2	A'	3353	3047	3.18
3	A'	3288	2987	29.80
4	A'	3278	2979	8.25
5	A'	3257	2959	9.77
6	A'	3216	2922	59.44
7	A'	3163	2874	24.23
8	A'	3133	2847	36.46
9	A'	1867	1696	16.65
10	A'	1784	1621	6.21
11	A'	1633	1484	5.33
12	A'	1596	1450	4.17
13	A'	1593	1447	14.18
14	A'	1544	1403	2.95
15	A'	1517	1378	2.97
16	A'	1509	1371	7.50
17	A'	1434	1303	0.17
18	A'	1405	1277	9.18
19	A'	1257	1142	0.94
20	A'	1156	1051	3.64
21	A'	1112	1011	3.98
22	A'	989	899	2.29
23	A'	848	771	3.87
24	A'	760	690	3.88
25	A'	453	412	0.97
26	A'	298	271	2.73
27	A'	201	182	0.33
28	A"	3231	2936	41.59
29	A"	3147	2860	19.97
30	A"	1622	1474	6.74
31	A"	1414	1284	0.91
32	A"	1207	1097	3.84
33	A"	1148	1043	9.48
34	A"	1114	1012	0.43
35	A"	1062	965	61.27
36	A"	910	827	6.25
37	A"	828	752	0.30
38	A"	683	620	30.77
39	A"	427	388	0.35
40	A"	330	299	0.10
41	A"	114	103	0.34
42	A"	82	75	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	-2.023	1.267	0.000
C2	-1.205	0.563	0.000
H3	0.025	2.191	0.000
C4	0.000	1.114	0.000
H5	1.404	-0.572	0.000
C6	1.330	0.495	0.000
H7	3.408	0.734	0.000
H8	2.430	2.281	0.000
C9	2.444	1.206	0.000
H10	-2.359	-0.961	0.862
H11	-2.359	-0.961	-0.862
C12	-1.704	-0.859	0.000
H13	-1.261	-2.955	0.000
H14	-0.083	-2.010	-0.879
H15	-0.083	-2.010	0.879
C16	-0.715	-2.019	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0782	2.2466	2.0283	3.8889	3.4402	5.4568	4.5664	4.4670	2.4118	2.4118	2.1498	4.2899	3.9083	3.9083	3.5363
C2	1.0782		2.0404	1.3253	2.8459	2.5364	4.6168	4.0205	3.7055	2.0966	2.0966	1.5074	3.5189	2.9423	2.9423	2.6284
H3	2.2466	2.0404		1.0770	3.0882	2.1396	3.6833	2.4063	2.6117	4.0444	4.0444	3.5061	5.3043	4.2936	4.2936	4.2744
C4	2.0283	1.3253	1.0770		2.1945	1.4670	3.4293	2.6954	2.4457	3.2575	3.2575	2.6072	4.2602	3.2469	3.2469	3.2136
H5	3.8889	2.8459	3.0882	2.1945		1.0702	2.3924	3.0319	2.0599	3.8797	3.8797	3.1209	3.5749	2.2474	2.2474	2.5656
C6	3.4402	2.5364	2.1396	1.4670	1.0702		2.0918	2.0970	1.3212	4.0583	4.0583	3.3225	4.3150	3.0078	3.0078	3.2409
H7	5.4568	4.6168	3.6833	3.4293	2.3924	2.0918		1.8300	1.0733	6.0723	6.0723	5.3545	5.9508	4.5268	4.5268	4.9578
H8	4.5664	4.0205	2.4063	2.6954	3.0319	2.0970	1.8300		1.0751	5.8463	5.8463	5.1910	6.4060	5.0497	5.0497	5.3270
C9	4.4670	3.7055	2.6117	2.4457	2.0599	1.3212	1.0733	1.0751		5.3387	5.3387	4.6333	5.5713	4.1833	4.1833	4.5141
H10	2.4118	2.0966	4.0444	3.2575	3.8797	4.0583	6.0723	5.8463	5.3387		1.7249	1.0877	2.4347	3.0521	2.5065	2.1369
H11	2.4118	2.0966	4.0444	3.2575	3.8797	4.0583	6.0723	5.8463	5.3387	1.7249		1.0877	2.4347	2.5065	3.0521	2.1369
C12	2.1498	1.5074	3.5061	2.6072	3.1209	3.3225	5.3545	5.1910	4.6333	1.0877	1.0877		2.1420	2.1738	2.1738	1.5240
H13	4.2899	3.5189	5.3043	4.2602	3.5749	4.3150	5.9508	6.4060	5.5713	2.4347	2.4347	2.1420		1.7474	1.7474	1.0838
H14	3.9083	2.9423	4.2936	3.2469	2.2474	3.0078	4.5268	5.0497	4.1833	3.0521	2.5065	2.1738	1.7474		1.7580	1.0828
H15	3.9083	2.9423	4.2936	3.2469	2.2474	3.0078	4.5268	5.0497	4.1833	2.5065	3.0521	2.1738	1.7474	1.7580		1.0828
C16	3.5363	2.6284	4.2744	3.2136	2.5656	3.2409	4.9578	5.3270	4.5141	2.1369	2.1369	1.5240	1.0838	1.0828	1.0828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.721	H1	C2	C12	111.418
C2	C4	H3	115.898	C2	C4	C6	130.489
C2	C12	H10	106.666	C2	C12	H11	106.666
C2	C12	C16	120.243	H3	C4	C6	113.613
C4	C2	C12	133.862	C4	C6	H5	118.915
C4	C6	C9	122.520	H5	C6	C9	118.565
C6	C9	H7	121.413	C6	C9	H8	121.774
H7	C9	H8	116.813	H10	C12	H11	104.920
H10	C12	C16	108.661	H11	C12	C16	108.661
C12	C16	H13	109.290	C12	C16	H14	111.889
C12	C16	H15	111.889	H13	C16	H14	107.519
H13	C16	H15	107.519	H14	C16	H15	108.546

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.100
2	C	-0.465
3	H	0.101
4	C	0.150
5	H	0.128
6	C	-0.021
7	H	0.127
8	H	0.118
9	C	-0.310
10	H	0.114
11	H	0.114
12	C	0.042
13	H	0.114
14	H	0.148
15	H	0.148
16	C	-0.605

	x	y	z	Total
	-0.534	-0.490	0.000	0.724
CHELPG
AIM
ESP

	x	y	z
x	15.657	2.702	0.000
y	2.702	11.019	0.000
z	0.000	0.000	7.967

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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