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	hartrees
Energy at 0K	-234.469130
Energy at 298.15K	-234.478847
HF Energy	-234.469130
Nuclear repulsion energy	212.749125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3104	8.59
2	A	3185	3024	1.07
3	A	3168	3007	41.51
4	A	3128	2969	22.56
5	A	3051	2896	9.48
6	A	1756	1667	4.70
7	A	1507	1430	2.61
8	A	1472	1397	2.09
9	A	1385	1315	0.43
10	A	1335	1267	1.50
11	A	1257	1193	0.17
12	A	1103	1047	0.02
13	A	1059	1006	1.48
14	A	1040	988	8.40
15	A	960	912	0.94
16	A	946	898	17.46
17	A	789	749	0.42
18	A	640	607	7.08
19	A	416	395	0.01
20	A	347	329	0.13
21	A	100	95	0.02
22	A	74	70	0.03
23	B	3269	3103	29.98
24	B	3185	3023	9.48
25	B	3167	3007	15.35
26	B	3111	2953	6.75
27	B	3055	2900	40.17
28	B	1759	1670	14.80
29	B	1520	1443	7.07
30	B	1473	1398	0.07
31	B	1342	1274	0.87
32	B	1325	1258	0.13
33	B	1280	1215	3.58
34	B	1193	1133	2.34
35	B	1044	991	18.69
36	B	973	923	4.31
37	B	948	900	30.46
38	B	946	898	33.60
39	B	665	632	17.87
40	B	437	415	1.88
41	B	214	203	0.20
42	B	116	110	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.642	-0.295
C2	0.421	-0.642	-0.295
C3	0.421	1.878	-0.336
C4	-0.421	-1.878	-0.336
C5	0.433	2.825	0.596
C6	-0.433	-2.825	0.596
H7	-1.086	0.623	-1.169
H8	-1.065	0.656	0.589
H9	1.086	-0.623	-1.169
H10	1.065	-0.656	0.589
H11	1.076	1.978	-1.201
H12	-1.076	-1.978	-1.201
H13	1.071	3.698	0.517
H14	-0.202	2.762	1.476
H15	-1.071	-3.698	0.517
H16	0.202	-2.762	1.476

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5358	1.4955	2.5204	2.5073	3.5799	1.0980	1.0941	2.1532	2.1624	2.2011	2.8491	3.4961	2.7712	4.4634	3.8880
C2	1.5358		2.5204	1.4955	3.5799	2.5073	2.1532	2.1624	1.0980	1.0941	2.8491	2.2011	4.4634	3.8880	3.4961	2.7712
C3	1.4955	2.5204		3.8488	1.3288	4.8695	2.1303	2.1344	2.7188	2.7734	1.0896	4.2259	2.1127	2.1100	5.8347	4.9862
C4	2.5204	1.4955	3.8488		4.8695	1.3288	2.7188	2.7734	2.1303	2.1344	4.2259	1.0896	5.8347	4.9862	2.1127	2.1100
C5	2.5073	3.5799	1.3288	4.8695		5.7155	3.2042	2.6355	3.9282	3.5380	2.0880	5.3456	1.0844	1.0862	6.6944	5.6608
C6	3.5799	2.5073	4.8695	1.3288	5.7155		3.9282	3.5380	3.2042	2.6355	5.3456	2.0880	6.6944	5.6608	1.0844	1.0862
H7	1.0980	2.1532	2.1303	2.7188	3.2042	3.9282		1.7580	2.5050	3.0585	2.5516	2.6020	4.1167	3.5142	4.6387	4.4849
H8	1.0941	2.1624	2.1344	2.7734	2.6355	3.5380	1.7580		3.0585	2.5017	3.0878	3.1853	3.7174	2.4429	4.3550	3.7520
H9	2.1532	1.0980	2.7188	2.1303	3.9282	3.2042	2.5050	3.0585		1.7580	2.6020	2.5516	4.6387	4.4849	4.1167	3.5142
H10	2.1624	1.0941	2.7734	2.1344	3.5380	2.6355	3.0585	2.5017	1.7580		3.1853	3.0878	4.3550	3.7520	3.7174	2.4429
H11	2.2011	2.8491	1.0896	4.2259	2.0880	5.3456	2.5516	3.0878	2.6020	3.1853		4.5037	2.4310	3.0677	6.3072	5.5140
H12	2.8491	2.2011	4.2259	1.0896	5.3456	2.0880	2.6020	3.1853	2.5516	3.0878	4.5037		6.3072	5.5140	2.4310	3.0677
H13	3.4961	4.4634	2.1127	5.8347	1.0844	6.6944	4.1167	3.7174	4.6387	4.3550	2.4310	6.3072		1.8474	7.7001	6.5889
H14	2.7712	3.8880	2.1100	4.9862	1.0862	5.6608	3.5142	2.4429	4.4849	3.7520	3.0677	5.5140	1.8474		6.5889	5.5395
H15	4.4634	3.4961	5.8347	2.1127	6.6944	1.0844	4.6387	4.3550	4.1167	3.7174	6.3072	2.4310	7.7001	6.5889		1.8474
H16	3.8880	2.7712	4.9862	2.1100	5.6608	1.0862	4.4849	3.7520	3.5142	2.4429	5.5140	3.0677	6.5889	5.5395	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.489	C1	C2	H9	108.527
C1	C2	H10	109.465	C1	C3	C5	125.078
C1	C3	H11	115.849	C2	C1	C3	112.489
C2	C1	H7	108.527	C2	C1	H8	109.465
C2	C4	C6	125.078	C2	C4	H12	115.849
C3	C1	H7	109.496	C3	C1	H8	110.047
C3	C5	H13	121.875	C3	C5	H14	121.461
C4	C2	H9	109.496	C4	C2	H10	110.047
C4	C6	H15	121.875	C4	C6	H16	121.461
C5	C3	H11	119.067	C6	C4	H12	119.067
H7	C1	H8	106.634	H9	C2	H10	106.634
H13	C5	H14	116.664	H15	C6	H16	116.664

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

using model chemistry: B1B95/6-31G*

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	-0.350
2	C	-0.350
3	C	-0.072
4	C	-0.072
5	C	-0.371
6	C	-0.371
7	H	0.165
8	H	0.170
9	H	0.165
10	H	0.170
11	H	0.148
12	H	0.148
13	H	0.157
14	H	0.154
15	H	0.157
16	H	0.154

	x	y	z	Total
	0.000	0.000	-0.247	0.247
CHELPG
AIM
ESP

	x	y	z
x	6.775	1.671	0.000
y	1.671	12.326	0.000
z	0.000	0.000	8.741

<r²>	252.425
(<r²>)^1/2	15.888

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

using model chemistry: B1B95/6-31G*

States and conformations

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