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	hartrees
Energy at 0K	-234.471798
Energy at 298.15K	-234.481605
HF Energy	-234.471798
Nuclear repulsion energy	211.536349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3121	11.90
2	A	3170	3036	1.12
3	A	3150	3017	46.45
4	A	3106	2974	23.34
5	A	3023	2895	10.54
6	A	1732	1659	5.44
7	A	1524	1459	1.94
8	A	1489	1426	2.97
9	A	1387	1328	1.19
10	A	1355	1298	0.96
11	A	1270	1217	0.41
12	A	1120	1073	0.01
13	A	1051	1006	0.44
14	A	1048	1003	8.76
15	A	983	941	22.09
16	A	967	926	6.02
17	A	808	774	0.74
18	A	643	616	8.44
19	A	422	404	0.00
20	A	355	340	0.19
21	A	97	93	0.03
22	A	72	69	0.02
23	B	3259	3121	38.99
24	B	3170	3035	10.94
25	B	3149	3016	17.29
26	B	3086	2956	8.03
27	B	3027	2899	46.19
28	B	1736	1662	16.06
29	B	1535	1471	11.29
30	B	1492	1429	0.31
31	B	1359	1302	0.88
32	B	1334	1278	0.21
33	B	1316	1260	0.08
34	B	1209	1158	3.62
35	B	1051	1007	19.44
36	B	992	950	9.81
37	B	978	937	88.78
38	B	954	913	0.05
39	B	675	647	23.19
40	B	446	427	1.45
41	B	220	211	0.14
42	B	112	108	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.648	-0.291
C2	0.423	-0.648	-0.291
C3	0.423	1.890	-0.338
C4	-0.423	-1.890	-0.338
C5	0.436	2.848	0.594
C6	-0.436	-2.848	0.594
H7	-1.094	0.626	-1.165
H8	-1.065	0.661	0.598
H9	1.094	-0.626	-1.165
H10	1.065	-0.661	0.598
H11	1.075	1.984	-1.209
H12	-1.075	-1.984	-1.209
H13	1.073	3.724	0.510
H14	-0.196	2.793	1.478
H15	-1.073	-3.724	0.510
H16	0.196	-2.793	1.478

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5487	1.5031	2.5387	2.5224	3.6073	1.1017	1.0973	2.1658	2.1732	2.2072	2.8634	3.5128	2.7895	4.4926	3.9189
C2	1.5487		2.5387	1.5031	3.6073	2.5224	2.1658	2.1732	1.1017	1.0973	2.8634	2.2072	4.4926	3.9189	3.5128	2.7895
C3	1.5031	2.5387		3.8732	1.3375	4.9050	2.1407	2.1452	2.7322	2.7925	1.0920	4.2441	2.1228	2.1209	5.8714	5.0278
C4	2.5387	1.5031	3.8732		4.9050	1.3375	2.7322	2.7925	2.1407	2.1452	4.2441	1.0920	5.8714	5.0278	2.1228	2.1209
C5	2.5224	3.6073	1.3375	4.9050		5.7631	3.2209	2.6527	3.9499	3.5657	2.0995	5.3751	1.0861	1.0878	6.7439	5.7151
C6	3.6073	2.5224	4.9050	1.3375	5.7631		3.9499	3.5657	3.2209	2.6527	5.3751	2.0995	6.7439	5.7151	1.0861	1.0878
H7	1.1017	2.1658	2.1407	2.7322	3.2209	3.9499		1.7637	2.5220	3.0710	2.5601	2.6111	4.1350	3.5336	4.6616	4.5101
H8	1.0973	2.1732	2.1452	2.7925	2.6527	3.5657	1.7637		3.0710	2.5077	3.0982	3.2041	3.7363	2.4644	4.3862	3.7810
H9	2.1658	1.1017	2.7322	2.1407	3.9499	3.2209	2.5220	3.0710		1.7637	2.6111	2.5601	4.6616	4.5101	4.1350	3.5336
H10	2.1732	1.0973	2.7925	2.1452	3.5657	2.6527	3.0710	2.5077	1.7637		3.2041	3.0982	4.3862	3.7810	3.7363	2.4644
H11	2.2072	2.8634	1.0920	4.2441	2.0995	5.3751	2.5601	3.0982	2.6111	3.2041		4.5139	2.4458	3.0807	6.3368	5.5512
H12	2.8634	2.2072	4.2441	1.0920	5.3751	2.0995	2.6111	3.2041	2.5601	3.0982	4.5139		6.3368	5.5512	2.4458	3.0807
H13	3.5128	4.4926	2.1228	5.8714	1.0861	6.7439	4.1350	3.7363	4.6616	4.3862	2.4458	6.3368		1.8477	7.7509	6.6465
H14	2.7895	3.9189	2.1209	5.0278	1.0878	5.7151	3.5336	2.4644	4.5101	3.7810	3.0807	5.5512	1.8477		6.6465	5.5995
H15	4.4926	3.5128	5.8714	2.1228	6.7439	1.0861	4.6616	4.3862	4.1350	3.7363	6.3368	2.4458	7.7509	6.6465		1.8477
H16	3.9189	2.7895	5.0278	2.1209	5.7151	1.0878	4.5101	3.7810	3.5336	2.4644	5.5512	3.0807	6.6465	5.5995	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.578	C1	C2	H9	108.429
C1	C2	H10	109.242	C1	C3	C5	125.137
C1	C3	H11	115.630	C2	C1	C3	112.578
C2	C1	H7	108.429	C2	C1	H8	109.242
C2	C4	C6	125.137	C2	C4	H12	115.630
C3	C1	H7	109.571	C3	C1	H8	110.186
C3	C5	H13	121.959	C3	C5	H14	121.627
C4	C2	H9	109.571	C4	C2	H10	110.186
C4	C6	H15	121.959	C4	C6	H16	121.627
C5	C3	H11	119.230	C6	C4	H12	119.230
H7	C1	H8	106.645	H9	C2	H10	106.645
H13	C5	H14	116.414	H15	C6	H16	116.414

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: B3PW91/6-31G

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	C	-0.360
2	C	-0.360
3	C	-0.071
4	C	-0.071
5	C	-0.352
6	C	-0.352
7	H	0.166
8	H	0.169
9	H	0.166
10	H	0.169
11	H	0.148
12	H	0.148
13	H	0.150
14	H	0.149
15	H	0.150
16	H	0.149

	x	y	z	Total
	0.000	0.000	-0.266	0.266
CHELPG
AIM
ESP

	x	y	z
x	6.621	1.694	0.000
y	1.694	12.268	0.000
z	0.000	0.000	8.733

<r²>	255.715
(<r²>)^1/2	15.991

All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)