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	hartrees
Energy at 0K	-234.557240
Energy at 298.15K	-234.566930
HF Energy	-234.557240
Nuclear repulsion energy	212.712550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3126	19.10
2	A'	3095	3052	26.22
3	A'	3084	3041	5.69
4	A'	3073	3030	17.14
5	A'	3064	3021	18.73
6	A'	3051	3009	38.72
7	A'	2982	2940	25.88
8	A'	2940	2899	38.39
9	A'	1666	1643	25.11
10	A'	1624	1602	6.55
11	A'	1481	1460	4.49
12	A'	1441	1420	7.18
13	A'	1427	1407	3.44
14	A'	1384	1365	4.25
15	A'	1350	1331	15.22
16	A'	1316	1297	4.94
17	A'	1294	1276	0.16
18	A'	1269	1251	0.20
19	A'	1180	1164	3.94
20	A'	1071	1056	3.93
21	A'	1024	1010	4.28
22	A'	939	926	0.91
23	A'	871	859	3.67
24	A'	561	553	3.28
25	A'	465	458	0.44
26	A'	305	301	0.62
27	A'	147	144	0.70
28	A"	3047	3004	35.35
29	A"	2954	2913	18.81
30	A"	1472	1452	6.35
31	A"	1263	1246	0.19
32	A"	1077	1062	0.90
33	A"	1021	1007	39.76
34	A"	956	942	6.41
35	A"	886	874	32.72
36	A"	852	840	2.41
37	A"	750	739	7.04
38	A"	621	612	1.13
39	A"	297	292	1.51
40	A"	232	229	0.24
41	A"	152	150	1.15
42	A"	107	105	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	-0.057	3.972	0.000
H2	1.424	2.859	0.000
C3	0.341	2.962	0.000
H4	-1.544	2.032	0.000
C5	-0.463	1.887	0.000
H6	1.080	0.368	0.000
C7	0.000	0.512	0.000
H8	-1.896	-0.370	0.000
C9	-0.820	-0.554	0.000
H10	-0.884	-2.486	0.870
H11	-0.884	-2.486	-0.870
C12	-0.418	-1.999	0.000
H13	1.274	-3.357	0.000
H14	1.569	-1.854	-0.885
H15	1.569	-1.854	0.885
C16	1.085	-2.279	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8529	1.0855	2.4444	2.1244	3.7794	3.4605	4.7150	4.5896	6.5689	6.5689	5.9819	7.4492	6.1128	6.1128	6.3549
H2	1.8529		1.0878	3.0807	2.1221	2.5147	2.7449	4.6307	4.0840	5.8865	5.8865	5.1951	6.2176	4.7969	4.7969	5.1493
C3	1.0855	1.0878		2.1019	1.3426	2.6977	2.4739	4.0132	3.7026	5.6519	5.6519	5.0190	6.3879	5.0481	5.0481	5.2942
H4	2.4444	3.0807	2.1019		1.0908	3.1065	2.1662	2.4270	2.6847	4.6480	4.6480	4.1848	6.0811	5.0563	5.0563	5.0490
C5	2.1244	2.1221	1.3426	1.0908		2.1647	1.4504	2.6731	2.4664	4.4786	4.4786	3.8859	5.5240	4.3474	4.3474	4.4441
H6	3.7794	2.5147	2.6977	3.1065	2.1647		1.0892	3.0655	2.1112	3.5717	3.5717	2.8007	3.7299	2.4407	2.4407	2.6471
C7	3.4605	2.7449	2.4739	2.1662	1.4504	1.0892		2.0909	1.3446	3.2447	3.2447	2.5456	4.0736	2.9733	2.9733	2.9947
H8	4.7150	4.6307	4.0132	2.4270	2.6731	3.0655	2.0909		1.0916	2.5024	2.5024	2.1997	4.3560	3.8716	3.8716	3.5398
C9	4.5896	4.0840	3.7026	2.6847	2.4664	2.1112	1.3446	1.0916		2.1205	2.1205	1.5001	3.4993	2.8599	2.8599	2.5701
H10	6.5689	5.8865	5.6519	4.6480	4.4786	3.5717	3.2447	2.5024	2.1205		1.7410	1.1009	2.4846	3.0817	2.5328	2.1621
H11	6.5689	5.8865	5.6519	4.6480	4.4786	3.5717	3.2447	2.5024	2.1205	1.7410		1.1009	2.4846	2.5328	3.0817	2.1621
C12	5.9819	5.1951	5.0190	4.1848	3.8859	2.8007	2.5456	2.1997	1.5001	1.1009	1.1009		2.1699	2.1799	2.1799	1.5285
H13	7.4492	6.2176	6.3879	6.0811	5.5240	3.7299	4.0736	4.3560	3.4993	2.4846	2.4846	2.1699		1.7693	1.7693	1.0943
H14	6.1128	4.7969	5.0481	5.0563	4.3474	2.4407	2.9733	3.8716	2.8599	3.0817	2.5328	2.1799	1.7693		1.7701	1.0950
H15	6.1128	4.7969	5.0481	5.0563	4.3474	2.4407	2.9733	3.8716	2.8599	2.5328	3.0817	2.1799	1.7693	1.7701		1.0950
C16	6.3549	5.1493	5.2942	5.0490	4.4441	2.6471	2.9947	3.5398	2.5701	2.1621	2.1621	1.5285	1.0943	1.0950	1.0950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.930	H1	C3	C5	121.732
H2	C3	C5	121.339	C3	C5	H4	119.202
C3	C5	C7	124.513	H4	C5	C7	116.285
C5	C7	H6	116.204	C5	C7	C9	123.704
H6	C7	C9	120.092	C7	C9	H8	117.751
C7	C9	C12	126.961	H8	C9	C12	115.289
C9	C12	H10	108.203	C9	C12	H11	108.203
C9	C12	C16	116.284	H10	C12	H11	104.540
H10	C12	C16	109.479	H11	C12	C16	109.479
C12	C16	H13	110.649	C12	C16	H14	111.296
C12	C16	H15	111.296	H13	C16	H14	107.780
H13	C16	H15	107.780	H14	C16	H15	107.884

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

using model chemistry: B97D3/cc-pVTZ

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	0.099
2	H	0.092
3	C	-0.267
4	H	0.093
5	C	-0.046
6	H	0.090
7	C	-0.087
8	H	0.089
9	C	-0.111
10	H	0.077
11	H	0.077
12	C	-0.091
13	H	0.082
14	H	0.085
15	H	0.085
16	C	-0.265

	x	y	z	Total
	-0.153	-0.815	0.000	0.829
CHELPG
AIM
ESP

	x	y	z
x	10.682	1.656	0.000
y	1.656	18.018	0.000
z	0.000	0.000	7.120

<r²>	249.827
(<r²>)^1/2	15.806

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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