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	hartrees
Energy at 0K	-234.708144
Energy at 298.15K	-234.717862
HF Energy	-234.708144
Nuclear repulsion energy	212.199371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3095	9.20
2	A	3129	3016	1.59
3	A	3116	3003	44.87
4	A	3075	2964	22.53
5	A	3005	2896	9.43
6	A	1701	1639	6.19
7	A	1491	1437	3.25
8	A	1460	1407	2.03
9	A	1360	1310	0.35
10	A	1329	1280	0.91
11	A	1244	1199	0.03
12	A	1088	1049	0.12
13	A	1034	996	6.32
14	A	1019	982	5.13
15	A	950	916	9.94
16	A	944	909	10.67
17	A	781	752	0.25
18	A	632	609	7.77
19	A	406	391	0.02
20	A	343	330	0.14
21	A	101	98	0.04
22	A	72	70	0.05
23	B	3211	3095	30.74
24	B	3129	3016	10.27
25	B	3115	3002	14.67
26	B	3058	2947	8.73
27	B	3008	2899	38.94
28	B	1704	1642	23.70
29	B	1505	1450	8.20
30	B	1463	1410	0.16
31	B	1334	1286	0.59
32	B	1313	1265	0.73
33	B	1272	1226	4.26
34	B	1179	1137	1.97
35	B	1036	999	25.13
36	B	958	924	4.28
37	B	947	913	69.34
38	B	930	896	0.13
39	B	661	637	22.65
40	B	428	412	1.97
41	B	213	205	0.21
42	B	118	113	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.647	-0.293
C2	0.423	-0.647	-0.293
C3	0.423	1.885	-0.336
C4	-0.423	-1.885	-0.336
C5	0.435	2.835	0.595
C6	-0.435	-2.835	0.595
H7	-1.084	0.628	-1.169
H8	-1.065	0.663	0.592
H9	1.084	-0.628	-1.169
H10	1.065	-0.663	0.592
H11	1.077	1.985	-1.202
H12	-1.077	-1.985	-1.202
H13	1.074	3.708	0.511
H14	-0.199	2.776	1.475
H15	-1.074	-3.708	0.511
H16	0.199	-2.776	1.475

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5456	1.5003	2.5320	2.5131	3.5937	1.0978	1.0940	2.1596	2.1711	2.2060	2.8599	3.5012	2.7767	4.4759	3.9022
C2	1.5456		2.5320	1.5003	3.5937	2.5131	2.1596	2.1711	1.0978	1.0940	2.8599	2.2060	4.4759	3.9022	3.5012	2.7767
C3	1.5003	2.5320		3.8636	1.3307	4.8872	2.1323	2.1380	2.7285	2.7866	1.0897	4.2397	2.1131	2.1122	5.8514	5.0053
C4	2.5320	1.5003	3.8636		4.8872	1.3307	2.7285	2.7866	2.1323	2.1380	4.2397	1.0897	5.8514	5.0053	2.1131	2.1122
C5	2.5131	3.5937	1.3307	4.8872		5.7372	3.2086	2.6404	3.9405	3.5545	2.0894	5.3620	1.0845	1.0863	6.7156	5.6846
C6	3.5937	2.5131	4.8872	1.3307	5.7372		3.9405	3.5545	3.2086	2.6404	5.3620	2.0894	6.7156	5.6846	1.0845	1.0863
H7	1.0978	2.1596	2.1323	2.7285	3.2086	3.9405		1.7618	2.5061	3.0642	2.5523	2.6128	4.1194	3.5201	4.6500	4.4970
H8	1.0940	2.1711	2.1380	2.7866	2.6404	3.5545	1.7618		3.0642	2.5094	3.0914	3.1984	3.7222	2.4485	4.3715	3.7684
H9	2.1596	1.0978	2.7285	2.1323	3.9405	3.2086	2.5061	3.0642		1.7618	2.6128	2.5523	4.6500	4.4970	4.1194	3.5201
H10	2.1711	1.0940	2.7866	2.1380	3.5545	2.6404	3.0642	2.5094	1.7618		3.1984	3.0914	4.3715	3.7684	3.7222	2.4485
H11	2.2060	2.8599	1.0897	4.2397	2.0894	5.3620	2.5523	3.0914	2.6128	3.1984		4.5163	2.4301	3.0694	6.3221	5.5320
H12	2.8599	2.2060	4.2397	1.0897	5.3620	2.0894	2.6128	3.1984	2.5523	3.0914	4.5163		6.3221	5.5320	2.4301	3.0694
H13	3.5012	4.4759	2.1131	5.8514	1.0845	6.7156	4.1194	3.7222	4.6500	4.3715	2.4301	6.3221		1.8485	7.7205	6.6130
H14	2.7767	3.9022	2.1122	5.0053	1.0863	5.6846	3.5201	2.4485	4.4970	3.7684	3.0694	5.5320	1.8485		6.6130	5.5656
H15	4.4759	3.5012	5.8514	2.1131	6.7156	1.0845	4.6500	4.3715	4.1194	3.7222	6.3221	2.4301	7.7205	6.6130		1.8485
H16	3.9022	2.7767	5.0053	2.1122	5.6846	1.0863	4.4970	3.7684	3.5201	2.4485	5.5320	3.0694	6.6130	5.5656	1.8485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.456	C1	C2	H9	108.382
C1	C2	H10	109.493	C1	C3	C5	125.066
C1	C3	H11	115.903	C2	C1	C3	112.456
C2	C1	H7	108.382	C2	C1	H8	109.493
C2	C4	C6	125.066	C2	C4	H12	115.903
C3	C1	H7	109.341	C3	C1	H8	110.012
C3	C5	H13	121.735	C3	C5	H14	121.501
C4	C2	H9	109.341	C4	C2	H10	110.012
C4	C6	H15	121.735	C4	C6	H16	121.501
C5	C3	H11	119.028	C6	C4	H12	119.028
H7	C1	H8	106.994	H9	C2	H10	106.994
H13	C5	H14	116.763	H15	C6	H16	116.763

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

using model chemistry: TPSSh/TZVP

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	-0.185
2	C	-0.185
3	C	-0.097
4	C	-0.097
5	C	-0.247
6	C	-0.247
7	H	0.110
8	H	0.105
9	H	0.110
10	H	0.105
11	H	0.104
12	H	0.104
13	H	0.105
14	H	0.106
15	H	0.105
16	H	0.106

	x	y	z	Total
	0.000	0.000	-0.264	0.264
CHELPG
AIM
ESP

	x	y	z
x	8.388	1.277	0.000
y	1.277	14.180	0.000
z	0.000	0.000	10.031

<r²>	254.635
(<r²>)^1/2	15.957

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

using model chemistry: TPSSh/TZVP

States and conformations

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