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	hartrees
Energy at 0K	-233.042838
Energy at 298.15K	-233.052976
HF Energy	-233.042838
Nuclear repulsion energy	213.075966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3357	3050	12.50
2	A	3281	2981	0.91
3	A	3267	2968	52.04
4	A	3215	2921	34.54
5	A	3149	2861	15.96
6	A	1848	1679	7.23
7	A	1604	1457	4.49
8	A	1571	1427	3.52
9	A	1498	1361	0.38
10	A	1426	1295	0.48
11	A	1343	1220	0.04
12	A	1177	1069	0.80
13	A	1126	1023	5.30
14	A	1102	1001	2.63
15	A	1065	967	25.24
16	A	1019	926	1.17
17	A	841	764	0.15
18	A	683	620	7.45
19	A	447	406	0.01
20	A	374	340	0.05
21	A	103	93	0.02
22	A	82	74	0.03
23	B	3357	3050	39.39
24	B	3280	2980	12.33
25	B	3266	2967	13.25
26	B	3196	2903	12.05
27	B	3149	2861	53.11
28	B	1851	1682	17.96
29	B	1616	1468	8.56
30	B	1569	1426	0.57
31	B	1435	1304	0.14
32	B	1415	1285	0.03
33	B	1381	1255	7.33
34	B	1271	1155	1.53
35	B	1135	1031	18.94
36	B	1065	967	80.57
37	B	1036	941	9.08
38	B	989	898	0.09
39	B	721	655	20.52
40	B	468	425	2.05
41	B	232	210	0.28
42	B	121	110	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.642	-0.294
C2	0.422	-0.642	-0.294
C3	0.422	1.886	-0.332
C4	-0.422	-1.886	-0.332
C5	0.435	2.825	0.593
C6	-0.435	-2.825	0.593
H7	-1.079	0.633	-1.164
H8	-1.061	0.656	0.583
H9	1.079	-0.633	-1.164
H10	1.061	-0.656	0.583
H11	1.067	1.994	-1.193
H12	-1.067	-1.994	-1.193
H13	1.066	3.692	0.506
H14	-0.189	2.765	1.470
H15	-1.066	-3.692	0.506
H16	0.189	-2.765	1.470

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5374	1.5039	2.5288	2.5071	3.5793	1.0894	1.0858	2.1529	2.1580	2.2023	2.8586	3.4867	2.7699	4.4546	3.8853
C2	1.5374		2.5288	1.5039	3.5793	2.5071	2.1529	2.1580	1.0894	1.0858	2.8586	2.2023	4.4546	3.8853	3.4867	2.7699
C3	1.5039	2.5288		3.8656	1.3179	4.8771	2.1249	2.1337	2.7328	2.7763	1.0807	4.2439	2.0924	2.0957	5.8340	4.9934
C4	2.5288	1.5039	3.8656		4.8771	1.3179	2.7328	2.7763	2.1249	2.1337	4.2439	1.0807	5.8340	4.9934	2.0924	2.0957
C5	2.5071	3.5793	1.3179	4.8771		5.7170	3.1907	2.6352	3.9317	3.5372	2.0685	5.3539	1.0762	1.0777	6.6886	5.6641
C6	3.5793	2.5071	4.8771	1.3179	5.7170		3.9317	3.5372	3.1907	2.6352	5.3539	2.0685	6.6886	5.6641	1.0762	1.0777
H7	1.0894	2.1529	2.1249	2.7328	3.1907	3.9317		1.7473	2.5012	3.0484	2.5406	2.6268	4.0922	3.5033	4.6361	4.4819
H8	1.0858	2.1580	2.1337	2.7763	2.6352	3.5372	1.7473		3.0484	2.4954	3.0778	3.1899	3.7084	2.4487	4.3488	3.7485
H9	2.1529	1.0894	2.7328	2.1249	3.9317	3.1907	2.5012	3.0484		1.7473	2.6268	2.5406	4.6361	4.4819	4.0922	3.5033
H10	2.1580	1.0858	2.7763	2.1337	3.5372	2.6352	3.0484	2.4954	1.7473		3.1899	3.0778	4.3488	3.7485	3.7084	2.4487
H11	2.2023	2.8586	1.0807	4.2439	2.0685	5.3539	2.5406	3.0778	2.6268	3.1899		4.5221	2.4021	3.0430	6.3058	5.5233
H12	2.8586	2.2023	4.2439	1.0807	5.3539	2.0685	2.6268	3.1899	2.5406	3.0778	4.5221		6.3058	5.5233	2.4021	3.0430
H13	3.4867	4.4546	2.0924	5.8340	1.0762	6.6886	4.0922	3.7084	4.6361	4.3488	2.4021	6.3058		1.8340	7.6862	6.5876
H14	2.7699	3.8853	2.0957	4.9934	1.0777	5.6641	3.5033	2.4487	4.4819	3.7485	3.0430	5.5233	1.8340		6.5876	5.5430
H15	4.4546	3.4867	5.8340	2.0924	6.6886	1.0762	4.6361	4.3488	4.0922	3.7084	6.3058	2.4021	7.6862	6.5876		1.8340
H16	3.8853	2.7699	4.9934	2.0957	5.6641	1.0777	4.4819	3.7485	3.5033	2.4487	5.5233	3.0430	6.5876	5.5430	1.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.496	C1	C2	H9	108.889
C1	C2	H10	109.497	C1	C3	C5	125.244
C1	C3	H11	115.916	C2	C1	C3	112.496
C2	C1	H7	108.889	C2	C1	H8	109.497
C2	C4	C6	125.244	C2	C4	H12	115.916
C3	C1	H7	108.999	C3	C1	H8	109.907
C3	C5	H13	121.528	C3	C5	H14	121.721
C4	C2	H9	108.999	C4	C2	H10	109.907
C4	C6	H15	121.528	C4	C6	H16	121.721
C5	C3	H11	118.838	C6	C4	H12	118.838
H7	C1	H8	106.887	H9	C2	H10	106.887
H13	C5	H14	116.750	H15	C6	H16	116.750

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

using model chemistry: HF/6-311G**

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	-0.156
2	C	-0.156
3	C	-0.165
4	C	-0.165
5	C	-0.186
6	C	-0.186
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104
11	H	0.095
12	H	0.095
13	H	0.106
14	H	0.098
15	H	0.106
16	H	0.098

	x	y	z	Total
	0.000	0.000	-0.251	0.251
CHELPG
AIM
ESP

	x	y	z
x	7.291	1.227	0.000
y	1.227	12.689	0.000
z	0.000	0.000	9.340

<r²>	253.385
(<r²>)^1/2	15.918

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

using model chemistry: HF/6-311G**

States and conformations

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