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	hartrees
Energy at 0K	-234.339989
Energy at 298.15K	-234.349741
HF Energy	-234.067055
Nuclear repulsion energy	211.445173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3121	6.98
2	A	3165	3031	0.07
3	A	3153	3019	36.53
4	A	3107	2975	25.73
5	A	3035	2907	7.82
6	A	1714	1641	4.65
7	A	1469	1407	3.48
8	A	1444	1383	1.65
9	A	1367	1309	0.19
10	A	1317	1261	1.30
11	A	1242	1190	0.02
12	A	1090	1044	0.01
13	A	1053	1008	1.96
14	A	1028	985	7.28
15	A	954	913	0.01
16	A	936	896	13.90
17	A	790	757	0.33
18	A	637	610	6.01
19	A	416	399	0.01
20	A	351	337	0.04
21	A	98	94	0.03
22	A	76	73	0.02
23	B	3259	3121	24.56
24	B	3165	3031	8.59
25	B	3152	3019	11.44
26	B	3089	2958	4.98
27	B	3038	2909	43.00
28	B	1717	1645	13.60
29	B	1482	1420	5.68
30	B	1445	1384	0.13
31	B	1324	1268	0.55
32	B	1308	1253	0.08
33	B	1265	1212	6.35
34	B	1181	1131	1.65
35	B	1031	987	20.13
36	B	964	923	4.55
37	B	941	901	0.72
38	B	936	897	48.75
39	B	662	634	15.72
40	B	436	417	1.78
41	B	218	208	0.17
42	B	115	110	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.645	-0.302
C2	0.422	-0.645	-0.302
C3	0.422	1.888	-0.341
C4	-0.422	-1.888	-0.341
C5	0.441	2.835	0.608
C6	-0.441	-2.835	0.608
H7	-1.089	0.628	-1.184
H8	-1.072	0.659	0.588
H9	1.089	-0.628	-1.184
H10	1.072	-0.659	0.588
H11	1.076	2.000	-1.215
H12	-1.076	-2.000	-1.215
H13	1.085	3.713	0.525
H14	-0.193	2.761	1.496
H15	-1.085	-3.713	0.525
H16	0.193	-2.761	1.496

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5428	1.5034	2.5340	2.5233	3.5973	1.1057	1.1024	2.1647	2.1748	2.2169	2.8737	3.5169	2.7859	4.4858	3.9007
C2	1.5428		2.5340	1.5034	3.5973	2.5233	2.1647	2.1748	1.1057	1.1024	2.8737	2.2169	4.4858	3.9007	3.5169	2.7859
C3	1.5034	2.5340		3.8700	1.3400	4.8943	2.1411	2.1466	2.7367	2.7886	1.0975	4.2578	2.1258	2.1246	5.8652	5.0041
C4	2.5340	1.5034	3.8700		4.8943	1.3400	2.7367	2.7886	2.1411	2.1466	4.2578	1.0975	5.8652	5.0041	2.1258	2.1246
C5	2.5233	3.5973	1.3400	4.8943		5.7381	3.2280	2.6502	3.9528	3.5510	2.1031	5.3851	1.0921	1.0940	6.7242	5.6714
C6	3.5973	2.5233	4.8943	1.3400	5.7381		3.9528	3.5510	3.2280	2.6502	5.3851	2.1031	6.7242	5.6714	1.0921	1.0940
H7	1.1057	2.1647	2.1411	2.7367	3.2280	3.9528		1.7726	2.5154	3.0777	2.5637	2.6284	4.1431	3.5402	4.6661	4.5071
H8	1.1024	2.1748	2.1466	2.7886	2.6502	3.5510	1.7726		3.0777	2.5176	3.1090	3.2130	3.7394	2.4522	4.3733	3.7581
H9	2.1647	1.1057	2.7367	2.1411	3.9528	3.2280	2.5154	3.0777		1.7726	2.6284	2.5637	4.6661	4.5071	4.1431	3.5402
H10	2.1748	1.1024	2.7886	2.1466	3.5510	2.6502	3.0777	2.5176	1.7726		3.2130	3.1090	4.3733	3.7581	3.7394	2.4522
H11	2.2169	2.8737	1.0975	4.2578	2.1031	5.3851	2.5637	3.1090	2.6284	3.2130		4.5422	2.4423	3.0888	6.3513	5.5493
H12	2.8737	2.2169	4.2578	1.0975	5.3851	2.1031	2.6284	3.2130	2.5637	3.1090	4.5422		6.3513	5.5493	2.4423	3.0888
H13	3.5169	4.4858	2.1258	5.8652	1.0921	6.7242	4.1431	3.7394	4.6661	4.3733	2.4423	6.3513		1.8660	7.7371	6.6071
H14	2.7859	3.9007	2.1246	5.0041	1.0940	5.6714	3.5402	2.4522	4.5071	3.7581	3.0888	5.5493	1.8660		6.6071	5.5353
H15	4.4858	3.5169	5.8652	2.1258	6.7242	1.0921	4.6661	4.3733	4.1431	3.7394	6.3513	2.4423	7.7371	6.6071		1.8660
H16	3.9007	2.7859	5.0041	2.1246	5.6714	1.0940	4.5071	3.7581	3.5402	2.4522	5.5493	3.0888	6.6071	5.5353	1.8660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.574	C1	C2	H9	108.511
C1	C2	H10	109.477	C1	C3	C5	125.001
C1	C3	H11	116.060	C2	C1	C3	112.574
C2	C1	H7	108.511	C2	C1	H8	109.477
C2	C4	C6	125.001	C2	C4	H12	116.060
C3	C1	H7	109.346	C3	C1	H8	109.971
C3	C5	H13	121.534	C3	C5	H14	121.259
C4	C2	H9	109.346	C4	C2	H10	109.971
C4	C6	H15	121.534	C4	C6	H16	121.259
C5	C3	H11	118.933	C6	C4	H12	118.933
H7	C1	H8	106.784	H9	C2	H10	106.784
H13	C5	H14	117.207	H15	C6	H16	117.207

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.016
2	C	0.016
3	C	-0.103
4	C	-0.103
5	C	0.003
6	C	0.003
7	H	0.027
8	H	0.017
9	H	0.027
10	H	0.017
11	H	-0.002
12	H	-0.002
13	H	0.025
14	H	0.018
15	H	0.025
16	H	0.018

	x	y	z	Total
	0.000	0.000	-0.253	0.253
CHELPG
AIM
ESP

	x	y	z
x	7.356	1.619	0.000
y	1.619	12.873	0.000
z	0.000	0.000	9.334

<r²>	255.496
(<r²>)^1/2	15.984

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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