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	hartrees
Energy at 0K	-233.258950
Energy at 298.15K	-233.268835
Nuclear repulsion energy	212.793094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3124	14.22
2	A'	3177	3054	17.70
3	A'	3163	3040	3.10
4	A'	3152	3030	8.04
5	A'	3141	3019	14.02
6	A'	3132	3010	27.77
7	A'	3058	2939	15.47
8	A'	3026	2909	22.06
9	A'	1724	1657	15.61
10	A'	1683	1617	4.75
11	A'	1565	1504	8.19
12	A'	1525	1466	7.88
13	A'	1498	1440	3.48
14	A'	1452	1396	11.92
15	A'	1401	1347	7.71
16	A'	1379	1325	4.89
17	A'	1355	1302	0.27
18	A'	1328	1276	2.94
19	A'	1216	1169	8.06
20	A'	1095	1053	0.84
21	A'	1076	1035	2.44
22	A'	976	938	3.78
23	A'	892	858	3.37
24	A'	578	556	4.22
25	A'	485	467	0.21
26	A'	318	306	0.32
27	A'	154	148	0.57
28	A"	3132	3011	25.38
29	A"	3049	2931	12.43
30	A"	1560	1500	9.11
31	A"	1332	1281	0.01
32	A"	1135	1091	0.90
33	A"	1059	1018	51.76
34	A"	998	959	21.65
35	A"	951	914	48.82
36	A"	896	861	1.95
37	A"	787	757	14.20
38	A"	640	615	1.43
39	A"	305	293	2.28
40	A"	236	227	0.74
41	A"	159	152	1.42
42	A"	110	106	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-0.015	3.964	0.000
H2	1.447	2.831	0.000
C3	0.366	2.948	0.000
H4	-1.531	2.041	0.000
C5	-0.452	1.887	0.000
H6	1.077	0.345	0.000
C7	0.000	0.501	0.000
H8	-1.909	-0.362	0.000
C9	-0.834	-0.549	0.000
H10	-0.889	-2.490	0.879
H11	-0.889	-2.490	-0.879
C12	-0.436	-2.004	0.000
H13	1.282	-3.337	0.000
H14	1.547	-1.823	-0.890
H15	1.547	-1.823	0.890
C16	1.079	-2.260	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8498	1.0852	2.4493	2.1226	3.7804	3.4630	4.7228	4.5875	6.5719	6.5719	5.9827	7.4153	6.0599	6.0599	6.3194
H2	1.8498		1.0874	3.0814	2.1207	2.5130	2.7422	4.6323	4.0779	5.8766	5.8766	5.1881	6.1696	4.7390	4.7390	5.1038
C3	1.0852	1.0874		2.1030	1.3396	2.6984	2.4739	4.0165	3.6976	5.6493	5.6493	5.0161	6.3512	4.9948	4.9948	5.2564
H4	2.4493	3.0814	2.1030		1.0901	3.1115	2.1716	2.4324	2.6827	4.6597	4.6597	4.1903	6.0693	5.0196	5.0196	5.0309
C5	2.1226	2.1207	1.3396	1.0901		2.1721	1.4579	2.6799	2.4665	4.4856	4.4856	3.8909	5.5044	4.3073	4.3073	4.4207
H6	3.7804	2.5130	2.6984	3.1115	2.1721		1.0886	3.0692	2.1104	3.5599	3.5599	2.7940	3.6875	2.3901	2.3901	2.6049
C7	3.4630	2.7422	2.4739	2.1716	1.4579	1.0886		2.0954	1.3416	3.2416	3.2416	2.5426	4.0466	2.9303	2.9303	2.9644
H8	4.7228	4.6323	4.0165	2.4324	2.6799	3.0692	2.0954		1.0915	2.5183	2.5183	2.2059	4.3631	3.8562	3.8562	3.5399
C9	4.5875	4.0779	3.6976	2.6827	2.4665	2.1104	1.3416	1.0915		2.1307	2.1307	1.5076	3.4997	2.8428	2.8428	2.5660
H10	6.5719	5.8766	5.6493	4.6597	4.4856	3.5599	3.2416	2.5183	2.1307		1.7579	1.1017	2.4906	3.0828	2.5248	2.1670
H11	6.5719	5.8766	5.6493	4.6597	4.4856	3.5599	3.2416	2.5183	2.1307	1.7579		1.1017	2.4906	2.5248	3.0828	2.1670
C12	5.9827	5.1881	5.0161	4.1903	3.8909	2.7940	2.5426	2.2059	1.5076	1.1017	1.1017		2.1749	2.1807	2.1807	1.5363
H13	7.4153	6.1696	6.3512	6.0693	5.5044	3.6875	4.0466	4.3631	3.4997	2.4906	2.4906	2.1749		1.7758	1.7758	1.0959
H14	6.0599	4.7390	4.9948	5.0196	4.3073	2.3901	2.9303	3.8562	2.8428	3.0828	2.5248	2.1807	1.7758		1.7800	1.0963
H15	6.0599	4.7390	4.9948	5.0196	4.3073	2.3901	2.9303	3.8562	2.8428	2.5248	3.0828	2.1807	1.7758	1.7800		1.0963
C16	6.3194	5.1038	5.2564	5.0309	4.4207	2.6049	2.9644	3.5399	2.5660	2.1670	2.1670	1.5363	1.0959	1.0963	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.732	H1	C3	C5	121.817
H2	C3	C5	121.451	C3	C5	H4	119.537
C3	C5	C7	124.283	H4	C5	C7	116.180
C5	C7	H6	116.326	C5	C7	C9	123.486
H6	C7	C9	120.189	C7	C9	H8	118.547
C7	C9	C12	126.248	H8	C9	C12	115.205
C9	C12	H10	108.489	C9	C12	H11	108.489
C9	C12	C16	114.913	H10	C12	H11	105.849
H10	C12	C16	109.356	H11	C12	C16	109.356
C12	C16	H13	110.311	C12	C16	H14	110.751
C12	C16	H15	110.751	H13	C16	H14	108.196
H13	C16	H15	108.196	H14	C16	H15	108.549

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

using model chemistry: B3PW91/3-21G

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	0.209
2	H	0.204
3	C	-0.423
4	H	0.209
5	C	-0.216
6	H	0.209
7	C	-0.223
8	H	0.205
9	C	-0.170
10	H	0.229
11	H	0.229
12	C	-0.485
13	H	0.213
14	H	0.217
15	H	0.217
16	C	-0.624

	x	y	z	Total
	-0.120	-0.671	0.000	0.682
CHELPG
AIM
ESP

<r²>	247.977
(<r²>)^1/2	15.747

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

using model chemistry: B3PW91/3-21G

States and conformations

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