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	hartrees
Energy at 0K	-234.454175
Energy at 298.15K	-234.463725
HF Energy	-234.454175
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3115	13.01
2	A	3097	3036	4.46
3	A	3077	3016	59.50
4	A	3036	2977	26.08
5	A	2959	2901	13.46
6	A	1688	1655	4.79
7	A	1479	1450	2.18
8	A	1441	1412	1.23
9	A	1350	1323	0.51
10	A	1310	1284	1.27
11	A	1231	1207	0.23
12	A	1076	1055	0.01
13	A	1010	990	1.59
14	A	1001	981	7.65
15	A	937	919	0.05
16	A	896	878	14.44
17	A	778	763	0.45
18	A	620	608	6.02
19	A	413	405	0.00
20	A	341	335	0.08
21	A	87	85	0.02
22	A	68	67	0.03
23	B	3177	3115	44.30
24	B	3097	3036	15.06
25	B	3076	3016	20.15
26	B	3020	2961	9.88
27	B	2962	2904	50.67
28	B	1691	1658	15.41
29	B	1494	1465	4.31
30	B	1444	1416	0.34
31	B	1317	1291	0.69
32	B	1301	1275	0.28
33	B	1261	1236	5.66
34	B	1166	1143	2.22
35	B	1009	989	19.45
36	B	951	932	5.71
37	B	921	903	0.02
38	B	896	879	58.01
39	B	647	634	18.21
40	B	429	421	1.87
41	B	217	213	0.21
42	B	107	105	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.649	-0.310
C2	0.425	-0.649	-0.310
C3	0.425	1.889	-0.345
C4	-0.425	-1.889	-0.345
C5	0.469	2.821	0.617
C6	-0.469	-2.821	0.617
H7	-1.093	0.628	-1.190
H8	-1.074	0.656	0.580
H9	1.093	-0.628	-1.190
H10	1.074	-0.656	0.580
H11	1.067	2.002	-1.227
H12	-1.067	-2.002	-1.227
H13	1.116	3.696	0.545
H14	-0.151	2.743	1.515
H15	-1.116	-3.696	0.545
H16	0.151	-2.743	1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5518	1.5047	2.5384	2.5254	3.5920	1.1050	1.1007	2.1706	2.1775	2.2132	2.8772	3.5204	2.7907	4.4818	3.8940
C2	1.5518		2.5384	1.5047	3.5920	2.5254	2.1706	2.1775	1.1050	1.1007	2.8772	2.2132	4.4818	3.8940	3.5204	2.7907
C3	1.5047	2.5384		3.8733	1.3401	4.8902	2.1470	2.1503	2.7383	2.7846	1.0963	4.2597	2.1291	2.1255	5.8623	4.9990
C4	2.5384	1.5047	3.8733		4.8902	1.3401	2.7383	2.7846	2.1470	2.1503	4.2597	1.0963	5.8623	4.9990	2.1291	2.1255
C5	2.5254	3.5920	1.3401	4.8902		5.7196	3.2424	2.6585	3.9441	3.5296	2.1049	5.3869	1.0912	1.0929	6.7077	5.6449
C6	3.5920	2.5254	4.8902	1.3401	5.7196		3.9441	3.5296	3.2424	2.6585	5.3869	2.1049	6.7077	5.6449	1.0912	1.0929
H7	1.1050	2.1706	2.1470	2.7383	3.2424	3.9441		1.7704	2.5211	3.0783	2.5594	2.6304	4.1595	3.5601	4.6595	4.4974
H8	1.1007	2.1775	2.1503	2.7846	2.6585	3.5296	1.7704		3.0783	2.5164	3.1076	3.2138	3.7471	2.4659	4.3525	3.7315
H9	2.1706	1.1050	2.7383	2.1470	3.9441	3.2424	2.5211	3.0783		1.7704	2.6304	2.5594	4.6595	4.4974	4.1595	3.5601
H10	2.1775	1.1007	2.7846	2.1503	3.5296	2.6585	3.0783	2.5164	1.7704		3.2138	3.1076	4.3525	3.7315	3.7471	2.4659
H11	2.2132	2.8772	1.0963	4.2597	2.1049	5.3869	2.5594	3.1076	2.6304	3.2138		4.5364	2.4519	3.0898	6.3538	5.5558
H12	2.8772	2.2132	4.2597	1.0963	5.3869	2.1049	2.6304	3.2138	2.5594	3.1076	4.5364		6.3538	5.5558	2.4519	3.0898
H13	3.5204	4.4818	2.1291	5.8623	1.0912	6.7077	4.1595	3.7471	4.6595	4.3525	2.4519	6.3538		1.8588	7.7223	6.5830
H14	2.7907	3.8940	2.1255	4.9990	1.0929	5.6449	3.5601	2.4659	4.4974	3.7315	3.0898	5.5558	1.8588		6.5830	5.4940
H15	4.4818	3.5204	5.8623	2.1291	6.7077	1.0912	4.6595	4.3525	4.1595	3.7471	6.3538	2.4519	7.7223	6.5830		1.8588
H16	3.8940	2.7907	4.9990	2.1255	5.6449	1.0929	4.4974	3.7315	3.5601	2.4659	5.5558	3.0898	6.5830	5.4940	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.395	C1	C2	H9	108.617
C1	C2	H10	109.338	C1	C3	C5	125.218
C1	C3	H11	115.462	C2	C1	C3	112.395
C2	C1	H7	108.617	C2	C1	H8	109.338
C2	C4	C6	125.218	C2	C4	H12	115.462
C3	C1	H7	109.483	C3	C1	H8	110.044
C3	C5	H13	121.912	C3	C5	H14	121.696
C4	C2	H9	109.483	C4	C2	H10	110.044
C4	C6	H15	121.912	C4	C6	H16	121.696
C5	C3	H11	119.312	C6	C4	H12	119.312
H7	C1	H8	106.798	H9	C2	H10	106.798
H13	C5	H14	116.393	H15	C6	H16	116.393

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

using model chemistry: B97D3/6-31G*

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	-0.313
2	C	-0.313
3	C	-0.047
4	C	-0.047
5	C	-0.349
6	C	-0.349
7	H	0.147
8	H	0.152
9	H	0.147
10	H	0.152
11	H	0.128
12	H	0.128
13	H	0.142
14	H	0.140
15	H	0.142
16	H	0.140

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

	x	y	z
x	6.953	1.915	0.000
y	1.915	12.788	0.000
z	0.000	0.000	9.065

<r²>	254.518
(<r²>)^1/2	15.954

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

using model chemistry: B97D3/6-31G*

States and conformations

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