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	hartrees
Energy at 0K	-234.540508
Energy at 298.15K	-234.550116
HF Energy	-234.540508
Nuclear repulsion energy	211.940567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3118	10.03
2	A	3080	3036	2.92
3	A	3067	3023	49.97
4	A	3027	2983	22.29
5	A	2955	2913	9.54
6	A	1664	1640	6.67
7	A	1455	1434	3.27
8	A	1423	1402	2.01
9	A	1332	1313	0.28
10	A	1302	1283	0.91
11	A	1221	1203	0.06
12	A	1071	1055	0.00
13	A	1004	989	4.11
14	A	994	980	6.66
15	A	933	920	0.06
16	A	908	895	18.59
17	A	775	763	0.33
18	A	620	611	7.64
19	A	413	407	0.02
20	A	344	339	0.12
21	A	88	87	0.04
22	A	67	66	0.04
23	B	3164	3118	33.68
24	B	3080	3035	11.03
25	B	3066	3022	16.57
26	B	3009	2966	8.84
27	B	2960	2917	42.24
28	B	1667	1643	25.72
29	B	1469	1447	8.42
30	B	1427	1406	0.10
31	B	1308	1289	0.65
32	B	1288	1270	0.80
33	B	1252	1234	2.49
34	B	1156	1139	2.41
35	B	1004	990	24.23
36	B	945	931	5.33
37	B	915	902	0.37
38	B	909	896	67.22
39	B	649	640	23.45
40	B	432	426	1.82
41	B	218	215	0.24
42	B	108	106	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.648	-0.304
C2	0.424	-0.648	-0.304
C3	0.424	1.885	-0.340
C4	-0.424	-1.885	-0.340
C5	0.454	2.824	0.609
C6	-0.454	-2.824	0.609
H7	-1.086	0.630	-1.183
H8	-1.070	0.658	0.582
H9	1.086	-0.630	-1.183
H10	1.070	-0.658	0.582
H11	1.071	1.993	-1.214
H12	-1.071	-1.993	-1.214
H13	1.098	3.696	0.531
H14	-0.172	2.751	1.497
H15	-1.098	-3.696	0.531
H16	0.172	-2.751	1.497

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5479	1.5004	2.5332	2.5173	3.5893	1.1008	1.0970	2.1642	2.1728	2.2073	2.8671	3.5080	2.7811	4.4744	3.8928
C2	1.5479		2.5332	1.5004	3.5893	2.5173	2.1642	2.1728	1.1008	1.0970	2.8671	2.2073	4.4744	3.8928	3.5080	2.7811
C3	1.5004	2.5332		3.8646	1.3346	4.8829	2.1372	2.1425	2.7338	2.7811	1.0929	4.2472	2.1195	2.1171	5.8503	4.9939
C4	2.5332	1.5004	3.8646		4.8829	1.3346	2.7338	2.7811	2.1372	2.1425	4.2472	1.0929	5.8503	4.9939	2.1195	2.1171
C5	2.5173	3.5893	1.3346	4.8829		5.7195	3.2240	2.6485	3.9413	3.5354	2.0961	5.3708	1.0876	1.0895	6.7022	5.6523
C6	3.5893	2.5173	4.8829	1.3346	5.7195		3.9413	3.5354	3.2240	2.6485	5.3708	2.0961	6.7022	5.6523	1.0876	1.0895
H7	1.1008	2.1642	2.1372	2.7338	3.2240	3.9413		1.7652	2.5112	3.0697	2.5522	2.6228	4.1367	3.5386	4.6528	4.4944
H8	1.0970	2.1728	2.1425	2.7811	2.6485	3.5354	1.7652		3.0697	2.5125	3.0976	3.2018	3.7334	2.4554	4.3540	3.7421
H9	2.1642	1.1008	2.7338	2.1372	3.9413	3.2240	2.5112	3.0697		1.7652	2.6228	2.5522	4.6528	4.4944	4.1367	3.5386
H10	2.1728	1.0970	2.7811	2.1425	3.5354	2.6485	3.0697	2.5125	1.7652		3.2018	3.0976	4.3540	3.7421	3.7334	2.4554
H11	2.2073	2.8671	1.0929	4.2472	2.0961	5.3708	2.5522	3.0976	2.6228	3.2018		4.5249	2.4385	3.0780	6.3337	5.5380
H12	2.8671	2.2073	4.2472	1.0929	5.3708	2.0961	2.6228	3.2018	2.5522	3.0976	4.5249		6.3337	5.5380	2.4385	3.0780
H13	3.5080	4.4744	2.1195	5.8503	1.0876	6.7022	4.1367	3.7334	4.6528	4.3540	2.4385	6.3337		1.8550	7.7116	6.5850
H14	2.7811	3.8928	2.1171	4.9939	1.0895	5.6523	3.5386	2.4554	4.4944	3.7421	3.0780	5.5380	1.8550		6.5850	5.5136
H15	4.4744	3.5080	5.8503	2.1195	6.7022	1.0876	4.6528	4.3540	4.1367	3.7334	6.3337	2.4385	7.7116	6.5850		1.8550
H16	3.8928	2.7811	4.9939	2.1171	5.6523	1.0895	4.4944	3.7421	3.5386	2.4554	5.5380	3.0780	6.5850	5.5136	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.399	C1	C2	H9	108.411
C1	C2	H10	109.288	C1	C3	C5	125.130
C1	C3	H11	115.781	C2	C1	C3	112.399
C2	C1	H7	108.411	C2	C1	H8	109.288
C2	C4	C6	125.130	C2	C4	H12	115.781
C3	C1	H7	109.533	C3	C1	H8	110.178
C3	C5	H13	121.762	C3	C5	H14	121.370
C4	C2	H9	109.533	C4	C2	H10	110.178
C4	C6	H15	121.762	C4	C6	H16	121.370
C5	C3	H11	119.080	C6	C4	H12	119.080
H7	C1	H8	106.863	H9	C2	H10	106.863
H13	C5	H14	116.867	H15	C6	H16	116.867

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

using model chemistry: B97D3/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	-0.201
2	C	-0.201
3	C	-0.078
4	C	-0.078
5	C	-0.248
6	C	-0.248
7	H	0.113
8	H	0.107
9	H	0.113
10	H	0.107
11	H	0.100
12	H	0.100
13	H	0.103
14	H	0.104
15	H	0.103
16	H	0.104

	x	y	z	Total
	0.000	0.000	-0.285	0.285
CHELPG
AIM
ESP

	x	y	z
x	8.599	1.399	0.000
y	1.399	14.471	0.000
z	0.000	0.000	10.309

<r²>	254.493
(<r²>)^1/2	15.953

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

using model chemistry: B97D3/TZVP

States and conformations

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