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	hartrees
Energy at 0K	-232.917746
Energy at 298.15K	-232.927871
HF Energy	-232.917746
Nuclear repulsion energy	211.907033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3426	3085	20.76
2	A	3337	3005	10.01
3	A	3320	2989	53.93
4	A	3273	2947	44.88
5	A	3195	2876	17.08
6	A	1835	1653	7.83
7	A	1640	1477	3.34
8	A	1595	1436	6.53
9	A	1508	1358	1.36
10	A	1445	1301	0.39
11	A	1361	1225	0.11
12	A	1199	1079	0.29
13	A	1143	1029	1.28
14	A	1120	1009	1.59
15	A	1105	995	50.62
16	A	1032	929	0.51
17	A	862	776	0.19
18	A	687	619	11.11
19	A	447	402	0.00
20	A	378	340	0.29
21	A	100	90	0.04
22	A	77	69	0.04
23	B	3426	3084	59.44
24	B	3337	3004	23.02
25	B	3320	2989	16.10
26	B	3253	2929	9.76
27	B	3194	2876	73.88
28	B	1839	1655	27.36
29	B	1649	1485	15.73
30	B	1596	1437	1.81
31	B	1453	1308	0.23
32	B	1431	1289	1.37
33	B	1419	1278	0.37
34	B	1294	1165	3.54
35	B	1152	1037	4.97
36	B	1105	995	140.00
37	B	1063	958	10.87
38	B	1000	900	0.65
39	B	730	657	31.00
40	B	474	427	1.52
41	B	230	207	0.17
42	B	115	104	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.647	-0.286
C2	0.425	-0.647	-0.286
C3	0.430	1.890	-0.331
C4	-0.430	-1.890	-0.331
C5	0.430	2.862	0.584
C6	-0.430	-2.862	0.584
H7	-1.082	0.634	-1.153
H8	-1.060	0.661	0.592
H9	1.082	-0.634	-1.153
H10	1.060	-0.661	0.592
H11	1.090	1.975	-1.180
H12	-1.090	-1.975	-1.180
H13	1.068	3.721	0.491
H14	-0.206	2.827	1.450
H15	-1.068	-3.721	0.491
H16	0.206	-2.827	1.450

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5477	1.5101	2.5374	2.5289	3.6147	1.0874	1.0837	2.1590	2.1649	2.2037	2.8479	3.5052	2.7955	4.4829	3.9340
C2	1.5477		2.5374	1.5101	3.6147	2.5289	2.1590	2.1649	1.0874	1.0837	2.8479	2.2037	4.4829	3.9340	3.5052	2.7955
C3	1.5101	2.5374		3.8775	1.3339	4.9152	2.1311	2.1408	2.7337	2.7851	1.0786	4.2390	2.1056	2.1099	5.8660	5.0467
C4	2.5374	1.5101	3.8775		4.9152	1.3339	2.7337	2.7851	2.1311	2.1408	4.2390	1.0786	5.8660	5.0467	2.1056	2.1099
C5	2.5289	3.6147	1.3339	4.9152		5.7878	3.2040	2.6579	3.9573	3.5787	2.0814	5.3675	1.0743	1.0756	6.7520	5.7582
C6	3.6147	2.5289	4.9152	1.3339	5.7878		3.9573	3.5787	3.2040	2.6579	5.3675	2.0814	6.7520	5.7582	1.0743	1.0756
H7	1.0874	2.1590	2.1311	2.7337	3.2040	3.9573		1.7450	2.5076	3.0510	2.5521	2.6086	4.1056	3.5142	4.6552	4.5176
H8	1.0837	2.1649	2.1408	2.7851	2.6579	3.5787	1.7450		3.0510	2.4988	3.0798	3.1757	3.7288	2.4810	4.3835	3.8084
H9	2.1590	1.0874	2.7337	2.1311	3.9573	3.2040	2.5076	3.0510		1.7450	2.6086	2.5521	4.6552	4.5176	4.1056	3.5142
H10	2.1649	1.0837	2.7851	2.1408	3.5787	2.6579	3.0510	2.4988	1.7450		3.1757	3.0798	4.3835	3.8084	3.7288	2.4810
H11	2.2037	2.8479	1.0786	4.2390	2.0814	5.3675	2.5521	3.0798	2.6086	3.1757		4.5105	2.4173	3.0531	6.3158	5.5450
H12	2.8479	2.2037	4.2390	1.0786	5.3675	2.0814	2.6086	3.1757	2.5521	3.0798	4.5105		6.3158	5.5450	2.4173	3.0531
H13	3.5052	4.4829	2.1056	5.8660	1.0743	6.7520	4.1056	3.7288	4.6552	4.3835	2.4173	6.3158		1.8286	7.7430	6.6735
H14	2.7955	3.9340	2.1099	5.0467	1.0756	5.7582	3.5142	2.4810	4.5176	3.8084	3.0531	5.5450	1.8286		6.6735	5.6680
H15	4.4829	3.5052	5.8660	2.1056	6.7520	1.0743	4.6552	4.3835	4.1056	3.7288	6.3158	2.4173	7.7430	6.6735		1.8286
H16	3.9340	2.7955	5.0467	2.1099	5.7582	1.0756	4.5176	3.8084	3.5142	2.4810	5.5450	3.0531	6.6735	5.6680	1.8286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.156	C1	C2	H9	108.778
C1	C2	H10	109.452	C1	C3	C5	125.431
C1	C3	H11	115.694	C2	C1	C3	112.156
C2	C1	H7	108.778	C2	C1	H8	109.452
C2	C4	C6	125.431	C2	C4	H12	115.694
C3	C1	H7	109.172	C3	C1	H8	110.163
C3	C5	H13	121.570	C3	C5	H14	121.881
C4	C2	H9	109.172	C4	C2	H10	110.163
C4	C6	H15	121.570	C4	C6	H16	121.881
C5	C3	H11	118.875	C6	C4	H12	118.875
H7	C1	H8	106.972	H9	C2	H10	106.972
H13	C5	H14	116.550	H15	C6	H16	116.550

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

using model chemistry: HF/SDD

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	-0.362
2	C	-0.362
3	C	-0.025
4	C	-0.025
5	C	-0.520
6	C	-0.520
7	H	0.168
8	H	0.182
9	H	0.168
10	H	0.182
11	H	0.183
12	H	0.183
13	H	0.190
14	H	0.184
15	H	0.190
16	H	0.184

	x	y	z	Total
	0.000	0.000	-0.287	0.287
CHELPG
AIM
ESP

	x	y	z
x	6.560	1.141	0.000
y	1.141	12.060	0.000
z	0.000	0.000	8.713

<r²>	257.183
(<r²>)^1/2	16.037

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

using model chemistry: HF/SDD

States and conformations

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