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	hartrees
Energy at 0K	-234.481216
Energy at 298.15K	-234.490837
HF Energy	-234.481216
Nuclear repulsion energy	210.885853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3133	21.97
2	A'	3080	3055	17.86
3	A'	3077	3052	19.92
4	A'	3057	3032	18.45
5	A'	3044	3020	19.34
6	A'	3037	3013	39.12
7	A'	2973	2949	22.48
8	A'	2918	2895	41.56
9	A'	1665	1651	20.10
10	A'	1627	1614	2.56
11	A'	1502	1490	4.00
12	A'	1465	1453	3.30
13	A'	1438	1426	1.15
14	A'	1401	1389	2.79
15	A'	1356	1345	25.38
16	A'	1318	1308	3.79
17	A'	1299	1288	0.64
18	A'	1273	1263	0.20
19	A'	1179	1170	4.06
20	A'	1064	1055	3.05
21	A'	1025	1017	3.35
22	A'	938	931	0.88
23	A'	864	857	2.41
24	A'	556	551	2.96
25	A'	458	455	0.38
26	A'	300	297	0.49
27	A'	147	146	0.63
28	A"	3034	3010	37.50
29	A"	2930	2907	25.91
30	A"	1493	1480	4.73
31	A"	1267	1257	0.08
32	A"	1081	1073	0.83
33	A"	1025	1017	27.68
34	A"	958	951	2.65
35	A"	871	864	32.51
36	A"	844	837	1.62
37	A"	752	746	6.32
38	A"	621	616	0.37
39	A"	300	297	1.43
40	A"	232	230	0.25
41	A"	157	156	0.70
42	A"	112	112	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	-0.072	4.014	0.000
H2	1.424	2.910	0.000
C3	0.332	2.998	0.000
H4	-1.561	2.044	0.000
C5	-0.472	1.910	0.000
H6	1.088	0.388	0.000
C7	0.000	0.520	0.000
H8	-1.906	-0.384	0.000
C9	-0.821	-0.558	0.000
H10	-0.884	-2.510	0.877
H11	-0.884	-2.510	-0.877
C12	-0.417	-2.021	0.000
H13	1.285	-3.398	0.000
H14	1.591	-1.887	-0.891
H15	1.591	-1.887	0.891
C16	1.099	-2.312	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8589	1.0933	2.4704	2.1419	3.8077	3.4954	4.7660	4.6335	6.6334	6.6334	6.0455	7.5353	6.1958	6.1958	6.4333
H2	1.8589		1.0952	3.1079	2.1426	2.5444	2.7820	4.6840	4.1309	5.9561	5.9561	5.2633	6.3092	4.8822	4.8822	5.2315
C3	1.0933	1.0952		2.1203	1.3527	2.7180	2.5007	4.0561	3.7386	5.7091	5.7091	5.0751	6.4667	5.1233	5.1233	5.3650
H4	2.4704	3.1079	2.1203		1.0978	3.1245	2.1817	2.4524	2.7051	4.6867	4.6867	4.2229	6.1407	5.1167	5.1167	5.1032
C5	2.1419	2.1426	1.3527	1.0978		2.1798	1.4682	2.7061	2.4929	4.5255	4.5255	3.9318	5.5910	4.4122	4.4122	4.5043
H6	3.8077	2.5444	2.7180	3.1245	2.1798		1.0964	3.0926	2.1306	3.6139	3.6139	2.8405	3.7906	2.4943	2.4943	2.6993
C7	3.4954	2.7820	2.5007	2.1817	1.4682	1.0964		2.1098	1.3548	3.2761	3.2761	2.5749	4.1228	3.0196	3.0196	3.0370
H8	4.7660	4.6840	4.0561	2.4524	2.7061	3.0926	2.1098		1.0993	2.5165	2.5165	2.2131	4.3889	3.9090	3.9090	3.5698
C9	4.6335	4.1309	3.7386	2.7051	2.4929	2.1306	1.3548	1.0993		2.1411	2.1411	1.5178	3.5350	2.8939	2.8939	2.5998
H10	6.6334	5.9561	5.7091	4.6867	4.5255	3.6139	3.2761	2.5165	2.1411		1.7541	1.1078	2.5025	3.1047	2.5523	2.1776
H11	6.6334	5.9561	5.7091	4.6867	4.5255	3.6139	3.2761	2.5165	2.1411	1.7541		1.1078	2.5025	2.5523	3.1047	2.1776
C12	6.0455	5.2633	5.0751	4.2229	3.9318	2.8405	2.5749	2.2131	1.5178	1.1078	1.1078		2.1886	2.2001	2.2001	1.5430
H13	7.5353	6.3092	6.4667	6.1407	5.5910	3.7906	4.1228	4.3889	3.5350	2.5025	2.5025	2.1886		1.7800	1.7800	1.1020
H14	6.1958	4.8822	5.1233	5.1167	4.4122	2.4943	3.0196	3.9090	2.8939	3.1047	2.5523	2.2001	1.7800		1.7817	1.1025
H15	6.1958	4.8822	5.1233	5.1167	4.4122	2.4943	3.0196	3.9090	2.8939	2.5523	3.1047	2.2001	1.7800	1.7817		1.1025
C16	6.4333	5.2315	5.3650	5.1032	4.5043	2.6993	3.0370	3.5698	2.5998	2.1776	2.1776	1.5430	1.1020	1.1025	1.1025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.297	H1	C3	C5	121.892
H2	C3	C5	121.811	C3	C5	H4	119.459
C3	C5	C7	124.823	H4	C5	C7	115.718
C5	C7	H6	115.652	C5	C7	C9	123.979
H6	C7	C9	120.369	C7	C9	H8	118.192
C7	C9	C12	127.276	H8	C9	C12	114.532
C9	C12	H10	108.248	C9	C12	H11	108.248
C9	C12	C16	116.283	H10	C12	H11	104.690
H10	C12	C16	109.370	H11	C12	C16	109.370
C12	C16	H13	110.562	C12	C16	H14	111.453
C12	C16	H15	111.453	H13	C16	H14	107.695
H13	C16	H15	107.695	H14	C16	H15	107.814

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

using model chemistry: BLYP/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	0.121
2	H	0.118
3	C	-0.327
4	H	0.096
5	C	-0.030
6	H	0.096
7	C	-0.073
8	H	0.097
9	C	-0.097
10	H	0.132
11	H	0.132
12	C	-0.260
13	H	0.129
14	H	0.138
15	H	0.138
16	C	-0.407

	x	y	z	Total
	-0.133	-0.716	0.000	0.728
CHELPG
AIM
ESP

	x	y	z
x	9.523	1.726	0.000
y	1.726	16.641	0.000
z	0.000	0.000	5.293

<r²>	253.858
(<r²>)^1/2	15.933

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

using model chemistry: BLYP/6-31G*

States and conformations

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