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	hartrees
Energy at 0K	-233.072299
Energy at 298.15K	-233.082477
Nuclear repulsion energy	213.906289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3361	3054	17.47
2	A'	3308	3006	14.66
3	A'	3291	2990	5.56
4	A'	3276	2977	13.48
5	A'	3265	2967	17.99
6	A'	3218	2924	52.79
7	A'	3159	2871	24.50
8	A'	3136	2849	42.63
9	A'	1871	1700	29.71
10	A'	1797	1632	12.22
11	A'	1624	1476	2.90
12	A'	1599	1453	2.21
13	A'	1570	1426	1.90
14	A'	1540	1399	5.07
15	A'	1501	1363	18.81
16	A'	1449	1317	4.51
17	A'	1423	1293	0.40
18	A'	1398	1270	0.11
19	A'	1275	1158	5.93
20	A'	1163	1056	0.81
21	A'	1113	1011	3.59
22	A'	1016	923	0.44
23	A'	936	850	1.60
24	A'	606	551	2.13
25	A'	497	452	0.51
26	A'	328	298	1.19
27	A'	160	145	0.88
28	A"	3220	2925	47.42
29	A"	3150	2862	19.06
30	A"	1616	1468	6.67
31	A"	1398	1270	0.53
32	A"	1207	1097	3.27
33	A"	1144	1039	41.15
34	A"	1095	995	23.07
35	A"	1053	957	43.15
36	A"	972	883	1.48
37	A"	828	752	5.76
38	A"	694	631	2.91
39	A"	323	294	1.50
40	A"	246	223	0.53
41	A"	167	152	1.31
42	A"	114	104	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	-0.134	3.946	0.000
H2	1.351	2.876	0.000
C3	0.279	2.955	0.000
H4	-1.565	2.010	0.000
C5	-0.495	1.885	0.000
H6	1.069	0.387	0.000
C7	0.000	0.507	0.000
H8	-1.859	-0.384	0.000
C9	-0.793	-0.550	0.000
H10	-0.839	-2.474	0.865
H11	-0.839	-2.474	-0.865
C12	-0.384	-1.996	0.000
H13	1.296	-3.342	0.000
H14	1.595	-1.857	-0.877
H15	1.595	-1.857	0.877
C16	1.114	-2.274	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8303	1.0732	2.4070	2.0915	3.7561	3.4411	4.6600	4.5434	6.5161	6.5161	5.9473	7.4262	6.1176	6.1176	6.3433
H2	1.8303		1.0752	3.0417	2.0951	2.5048	2.7273	4.5748	4.0415	5.8456	5.8456	5.1723	6.2181	4.8196	4.8196	5.1552
C3	1.0732	1.0752		2.0717	1.3202	2.6865	2.4638	3.9643	3.6651	5.6103	5.6103	4.9957	6.3783	5.0650	5.0650	5.2950
H4	2.4070	3.0417	2.0717		1.0768	3.0927	2.1691	2.4112	2.6732	4.6238	4.6238	4.1764	6.0676	5.0693	5.0693	5.0518
C5	2.0915	2.0951	1.3202	1.0768		2.1654	1.4644	2.6472	2.4533	4.4579	4.4579	3.8834	5.5252	4.3748	4.3748	4.4594
H6	3.7561	2.5048	2.6865	3.0927	2.1654		1.0753	3.0271	2.0840	3.5461	3.5461	2.7915	3.7359	2.4661	2.4661	2.6613
C7	3.4411	2.7273	2.4638	2.1691	1.4644	1.0753		2.0610	1.3212	3.2156	3.2156	2.5328	4.0610	2.9833	2.9833	2.9956
H8	4.6600	4.5748	3.9643	2.4112	2.6472	3.0271	2.0610		1.0787	2.4817	2.4817	2.1854	4.3243	3.8556	3.8556	3.5227
C9	4.5434	4.0415	3.6651	2.6732	2.4533	2.0840	1.3212	1.0787		2.1103	2.1103	1.5033	3.4866	2.8597	2.8597	2.5706
H10	6.5161	5.8456	5.6103	4.6238	4.4579	3.5461	3.2156	2.4817	2.1103		1.7291	1.0875	2.4608	3.0558	2.5108	2.1452
H11	6.5161	5.8456	5.6103	4.6238	4.4579	3.5461	3.2156	2.4817	2.1103	1.7291		1.0875	2.4608	2.5108	3.0558	2.1452
C12	5.9473	5.1723	4.9957	4.1764	3.8834	2.7915	2.5328	2.1854	1.5033	1.0875	1.0875		2.1519	2.1690	2.1690	1.5235
H13	7.4262	6.2181	6.3783	6.0676	5.5252	3.7359	4.0610	4.3243	3.4866	2.4608	2.4608	2.1519		1.7506	1.7506	1.0834
H14	6.1176	4.8196	5.0650	5.0693	4.3748	2.4661	2.9833	3.8556	2.8597	3.0558	2.5108	2.1690	1.7506		1.7546	1.0837
H15	6.1176	4.8196	5.0650	5.0693	4.3748	2.4661	2.9833	3.8556	2.8597	2.5108	3.0558	2.1690	1.7506	1.7546		1.0837
C16	6.3433	5.1552	5.2950	5.0518	4.4594	2.6613	2.9956	3.5227	2.5706	2.1452	2.1452	1.5235	1.0834	1.0837	1.0837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.848	H1	C3	C5	121.482
H2	C3	C5	121.670	C3	C5	H4	119.256
C3	C5	C7	124.370	H4	C5	C7	116.375
C5	C7	H6	116.146	C5	C7	C9	123.376
H6	C7	C9	120.478	C7	C9	H8	118.008
C7	C9	C12	127.344	H8	C9	C12	114.648
C9	C12	H10	108.006	C9	C12	H11	108.006
C9	C12	C16	116.263	H10	C12	H11	105.305
H10	C12	C16	109.349	H11	C12	C16	109.349
C12	C16	H13	110.124	C12	C16	H14	111.476
C12	C16	H15	111.476	H13	C16	H14	107.760
H13	C16	H15	107.760	H14	C16	H15	108.093

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

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	0.126
2	H	0.112
3	C	-0.448
4	H	0.101
5	C	-0.031
6	H	0.099
7	C	0.233
8	H	0.097
9	C	-0.170
10	H	0.121
11	H	0.121
12	C	-0.251
13	H	0.122
14	H	0.142
15	H	0.142
16	C	-0.517

	x	y	z	Total
	-0.148	-0.750	0.000	0.764
CHELPG
AIM
ESP

	x	y	z
x	10.235	1.835	0.000
y	1.835	16.480	0.000
z	0.000	0.000	7.985

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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