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	hartrees
Energy at 0K	-234.577209
Energy at 298.15K	-234.586905
HF Energy	-234.577209
Nuclear repulsion energy	210.146162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3130	18.03
2	A	3155	3033	0.25
3	A	3138	3017	62.25
4	A	3108	2988	25.21
5	A	3021	2904	11.80
6	A	1699	1633	7.18
7	A	1507	1448	2.44
8	A	1466	1410	6.99
9	A	1369	1316	1.20
10	A	1328	1276	0.49
11	A	1249	1200	0.34
12	A	1103	1060	0.05
13	A	1044	1003	3.80
14	A	1039	999	5.22
15	A	988	950	47.54
16	A	952	915	1.04
17	A	797	766	0.78
18	A	632	608	11.47
19	A	408	393	0.03
20	A	350	336	0.30
21	A	95	91	0.05
22	A	68	65	0.03
23	B	3256	3130	50.55
24	B	3155	3032	14.36
25	B	3136	3015	21.99
26	B	3087	2968	5.79
27	B	3024	2907	56.47
28	B	1702	1636	27.57
29	B	1518	1460	17.77
30	B	1469	1412	1.62
31	B	1333	1281	0.79
32	B	1313	1262	0.48
33	B	1295	1245	0.14
34	B	1190	1144	5.64
35	B	1044	1004	17.94
36	B	989	951	109.89
37	B	972	935	33.77
38	B	937	901	0.55
39	B	665	640	28.22
40	B	440	423	1.51
41	B	213	204	0.11
42	B	108	104	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.656	-0.274
C2	0.420	-0.656	-0.274
C3	0.447	1.895	-0.334
C4	-0.447	-1.895	-0.334
C5	0.447	2.893	0.575
C6	-0.447	-2.893	0.575
H7	-1.092	0.637	-1.148
H8	-1.058	0.682	0.619
H9	1.092	-0.637	-1.148
H10	1.058	-0.682	0.619
H11	1.123	1.961	-1.192
H12	-1.123	-1.961	-1.192
H13	1.098	3.759	0.473
H14	-0.205	2.871	1.447
H15	-1.098	-3.759	0.473
H16	0.205	-2.871	1.447

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5579	1.5136	2.5522	2.5451	3.6495	1.1025	1.0978	2.1731	2.1847	2.2187	2.8604	3.5342	2.8132	4.5287	3.9741
C2	1.5579		2.5522	1.5136	3.6495	2.5451	2.1731	2.1847	1.1025	1.0978	2.8604	2.2187	4.5287	3.9741	3.5342	2.8132
C3	1.5136	2.5522		3.8946	1.3495	4.9552	2.1480	2.1550	2.7375	2.8149	1.0939	4.2506	2.1325	2.1324	5.9167	5.0938
C4	2.5522	1.5136	3.8946		4.9552	1.3495	2.7375	2.8149	2.1480	2.1550	4.2506	1.0939	5.9167	5.0938	2.1325	2.1324
C5	2.5451	3.6495	1.3495	4.9552		5.8550	3.2288	2.6751	3.9812	3.6275	2.1086	5.3985	1.0879	1.0891	6.8298	5.8349
C6	3.6495	2.5451	4.9552	1.3495	5.8550		3.9812	3.6275	3.2288	2.6751	5.3985	2.1086	6.8298	5.8349	1.0879	1.0891
H7	1.1025	2.1731	2.1480	2.7375	3.2288	3.9812		1.7676	2.5285	3.0798	2.5799	2.5986	4.1434	3.5367	4.6856	4.5526
H8	1.0978	2.1847	2.1550	2.8149	2.6751	3.6275	1.7676		3.0798	2.5181	3.1091	3.2040	3.7598	2.4909	4.4436	3.8612
H9	2.1731	1.1025	2.7375	2.1480	3.9812	3.2288	2.5285	3.0798		1.7676	2.5986	2.5799	4.6856	4.5526	4.1434	3.5367
H10	2.1847	1.0978	2.8149	2.1550	3.6275	2.6751	3.0798	2.5181	1.7676		3.2040	3.1091	4.4436	3.8612	3.7598	2.4909
H11	2.2187	2.8604	1.0939	4.2506	2.1086	5.3985	2.5799	3.1091	2.5986	3.2040		4.5185	2.4505	3.0907	6.3572	5.5810
H12	2.8604	2.2187	4.2506	1.0939	5.3985	2.1086	2.5986	3.2040	2.5799	3.1091	4.5185		6.3572	5.5810	2.4505	3.0907
H13	3.5342	4.5287	2.1325	5.9167	1.0879	6.8298	4.1434	3.7598	4.6856	4.4436	2.4505	6.3572		1.8534	7.8318	6.7602
H14	2.8132	3.9741	2.1324	5.0938	1.0891	5.8349	3.5367	2.4909	4.5526	3.8612	3.0907	5.5810	1.8534		6.7602	5.7570
H15	4.5287	3.5342	5.9167	2.1325	6.8298	1.0879	4.6856	4.4436	4.1434	3.7598	6.3572	2.4505	7.8318	6.7602		1.8534
H16	3.9741	2.8132	5.0938	2.1324	5.8349	1.0891	4.5526	3.8612	3.5367	2.4909	5.5810	3.0907	6.7602	5.7570	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.379	C1	C2	H9	108.320
C1	C2	H10	109.484	C1	C3	C5	125.385
C1	C3	H11	115.680	C2	C1	C3	112.379
C2	C1	H7	108.320	C2	C1	H8	109.484
C2	C4	C6	125.385	C2	C4	H12	115.680
C3	C1	H7	109.382	C3	C1	H8	110.203
C3	C5	H13	121.697	C3	C5	H14	121.594
C4	C2	H9	109.382	C4	C2	H10	110.203
C4	C6	H15	121.697	C4	C6	H16	121.594
C5	C3	H11	118.935	C6	C4	H12	118.935
H7	C1	H8	106.905	H9	C2	H10	106.905
H13	C5	H14	116.709	H15	C6	H16	116.709

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

using model chemistry: B3LYP/SDD

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	-0.409
2	C	-0.409
3	C	-0.022
4	C	-0.022
5	C	-0.571
6	C	-0.571
7	H	0.182
8	H	0.204
9	H	0.182
10	H	0.204
11	H	0.200
12	H	0.200
13	H	0.205
14	H	0.212
15	H	0.205
16	H	0.212

	x	y	z	Total
	0.000	0.000	-0.336	0.336
CHELPG
AIM
ESP

	x	y	z
x	6.821	1.327	0.000
y	1.327	12.636	0.000
z	0.000	0.000	8.502

<r²>	260.514
(<r²>)^1/2	16.140

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

using model chemistry: B3LYP/SDD

States and conformations

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