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	hartrees
Energy at 0K	-233.191694
Energy at 298.15K	-233.201301
HF Energy	-233.191694
Nuclear repulsion energy	210.122222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3125	11.44
2	A	3069	3049	2.82
3	A	3054	3034	44.27
4	A	3022	3003	11.40
5	A	2950	2931	9.15
6	A	1655	1644	5.30
7	A	1501	1491	1.57
8	A	1466	1457	1.95
9	A	1337	1328	1.41
10	A	1329	1321	0.54
11	A	1245	1237	0.57
12	A	1085	1078	0.02
13	A	1010	1003	5.45
14	A	951	945	2.42
15	A	936	930	1.37
16	A	917	911	15.90
17	A	784	779	0.90
18	A	615	611	6.48
19	A	418	416	0.00
20	A	339	337	0.11
21	A	92	91	0.02
22	A	69	68	0.01
23	B	3145	3125	36.07
24	B	3069	3049	9.53
25	B	3052	3032	13.39
26	B	3005	2986	7.23
27	B	2953	2934	35.15
28	B	1657	1646	11.62
29	B	1515	1505	7.42
30	B	1470	1460	0.15
31	B	1335	1326	1.16
32	B	1311	1303	0.17
33	B	1285	1276	0.55
34	B	1166	1158	3.56
35	B	1010	1003	20.04
36	B	964	958	5.28
37	B	919	913	72.98
38	B	894	889	0.62
39	B	650	646	24.62
40	B	433	430	1.43
41	B	223	221	0.19
42	B	108	107	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.435	0.657	-0.310
C2	0.435	-0.657	-0.310
C3	0.435	1.905	-0.351
C4	-0.435	-1.905	-0.351
C5	0.501	2.826	0.623
C6	-0.501	-2.826	0.623
H7	-1.100	0.633	-1.194
H8	-1.071	0.665	0.591
H9	1.100	-0.633	-1.194
H10	1.071	-0.665	0.591
H11	1.055	2.017	-1.249
H12	-1.055	-2.017	-1.249
H13	1.154	3.699	0.551
H14	-0.102	2.741	1.531
H15	-1.154	-3.699	0.551
H16	0.102	-2.741	1.531

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5761	1.5208	2.5625	2.5390	3.6063	1.1071	1.1028	2.1916	2.1969	2.2250	2.9017	3.5375	2.8006	4.4982	3.9026
C2	1.5761		2.5625	1.5208	3.6063	2.5390	2.1916	2.1969	1.1071	1.1028	2.9017	2.2250	4.4982	3.9026	3.5375	2.8006
C3	1.5208	2.5625		3.9074	1.3422	4.9194	2.1636	2.1661	2.7560	2.8099	1.0975	4.2901	2.1331	2.1291	5.8937	5.0241
C4	2.5625	1.5208	3.9074		4.9194	1.3422	2.7560	2.8099	2.1636	2.1661	4.2901	1.0975	5.8937	5.0241	2.1331	2.1291
C5	2.5390	3.6063	1.3422	4.9194		5.7393	3.2667	2.6725	3.9528	3.5367	2.1135	5.4201	1.0926	1.0940	6.7313	5.6546
C6	3.6063	2.5390	4.9194	1.3422	5.7393		3.9528	3.5367	3.2667	2.6725	5.4201	2.1135	6.7313	5.6546	1.0926	1.0940
H7	1.1071	2.1916	2.1636	2.7560	3.2667	3.9528		1.7855	2.5384	3.0960	2.5615	2.6512	4.1859	3.5872	4.6706	4.5016
H8	1.1028	2.1969	2.1661	2.8099	2.6725	3.5367	1.7855		3.0960	2.5214	3.1202	3.2524	3.7627	2.4770	4.3645	3.7235
H9	2.1916	1.1071	2.7560	2.1636	3.9528	3.2667	2.5384	3.0960		1.7855	2.6512	2.5615	4.6706	4.5016	4.1859	3.5872
H10	2.1969	1.1028	2.8099	2.1661	3.5367	2.6725	3.0960	2.5214	1.7855		3.2524	3.1202	4.3645	3.7235	3.7627	2.4770
H11	2.2250	2.9017	1.0975	4.2901	2.1135	5.4201	2.5615	3.1202	2.6512	3.2524		4.5524	2.4656	3.0981	6.3866	5.5930
H12	2.9017	2.2250	4.2901	1.0975	5.4201	2.1135	2.6512	3.2524	2.5615	3.1202	4.5524		6.3866	5.5930	2.4656	3.0981
H13	3.5375	4.4982	2.1331	5.8937	1.0926	6.7313	4.1859	3.7627	4.6706	4.3645	2.4656	6.3866		1.8593	7.7491	6.5986
H14	2.8006	3.9026	2.1291	5.0241	1.0940	5.6546	3.5872	2.4770	4.5016	3.7235	3.0981	5.5930	1.8593		6.5986	5.4866
H15	4.4982	3.5375	5.8937	2.1331	6.7313	1.0926	4.6706	4.3645	4.1859	3.7627	6.3866	2.4656	7.7491	6.5986		1.8593
H16	3.9026	2.8006	5.0241	2.1291	5.6546	1.0940	4.5016	3.7235	3.5872	2.4770	5.5930	3.0981	6.5986	5.4866	1.8593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.664	C1	C2	H9	108.258
C1	C2	H10	108.901	C1	C3	C5	124.835
C1	C3	H11	115.428	C2	C1	C3	111.664
C2	C1	H7	108.258	C2	C1	H8	108.901
C2	C4	C6	124.835	C2	C4	H12	115.428
C3	C1	H7	109.835	C3	C1	H8	110.285
C3	C5	H13	122.006	C3	C5	H14	121.506
C4	C2	H9	109.835	C4	C2	H10	110.285
C4	C6	H15	122.006	C4	C6	H16	121.506
C5	C3	H11	119.723	C6	C4	H12	119.723
H7	C1	H8	107.796	H9	C2	H10	107.796
H13	C5	H14	116.487	H15	C6	H16	116.487

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

using model chemistry: BLYP/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	C	-0.388
2	C	-0.388
3	C	-0.124
4	C	-0.124
5	C	-0.349
6	C	-0.349
7	H	0.184
8	H	0.187
9	H	0.184
10	H	0.187
11	H	0.161
12	H	0.161
13	H	0.167
14	H	0.164
15	H	0.167
16	H	0.164

	x	y	z	Total
	0.000	0.000	-0.214	0.214
CHELPG
AIM
ESP

	x	y	z
x	6.340	2.070	0.000
y	2.070	12.057	0.000
z	0.000	0.000	8.630

<r²>	257.178
(<r²>)^1/2	16.037

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

using model chemistry: BLYP/3-21G*

States and conformations

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