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	hartrees
Energy at 0K	-234.630563
Energy at 298.15K	-234.640347
HF Energy	-234.630563
Nuclear repulsion energy	212.963347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3095	6.45
2	A	3158	3013	0.34
3	A	3146	3002	35.48
4	A	3106	2963	18.59
5	A	3034	2894	6.87
6	A	1727	1648	6.50
7	A	1484	1415	3.98
8	A	1455	1388	3.01
9	A	1372	1308	0.17
10	A	1330	1269	0.91
11	A	1250	1192	0.03
12	A	1100	1050	0.03
13	A	1050	1002	1.60
14	A	1037	990	9.30
15	A	961	917	9.09
16	A	951	907	14.91
17	A	789	752	0.35
18	A	640	610	9.03
19	A	415	396	0.01
20	A	352	335	0.16
21	A	100	95	0.05
22	A	74	71	0.04
23	B	3244	3095	21.59
24	B	3158	3012	7.06
25	B	3146	3001	12.42
26	B	3088	2946	6.36
27	B	3038	2899	33.80
28	B	1731	1651	25.34
29	B	1497	1428	11.98
30	B	1457	1390	0.33
31	B	1336	1274	0.69
32	B	1316	1256	0.31
33	B	1277	1218	1.49
34	B	1186	1132	2.67
35	B	1041	993	22.77
36	B	968	924	5.74
37	B	954	910	75.19
38	B	943	899	0.55
39	B	669	638	22.82
40	B	439	419	1.79
41	B	217	207	0.21
42	B	117	112	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.642	-0.291
C2	0.420	-0.642	-0.291
C3	0.420	1.877	-0.332
C4	-0.420	-1.877	-0.332
C5	0.423	2.830	0.589
C6	-0.423	-2.830	0.589
H7	-1.082	0.626	-1.165
H8	-1.065	0.658	0.591
H9	1.082	-0.626	-1.165
H10	1.065	-0.658	0.591
H11	1.080	1.974	-1.192
H12	-1.080	-1.974	-1.192
H13	1.060	3.702	0.503
H14	-0.217	2.774	1.464
H15	-1.060	-3.702	0.503
H16	0.217	-2.774	1.464

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5351	1.4938	2.5197	2.5042	3.5824	1.0963	1.0926	2.1515	2.1619	2.1990	2.8450	3.4900	2.7685	4.4623	3.8934
C2	1.5351		2.5197	1.4938	3.5824	2.5042	2.1515	2.1619	1.0963	1.0926	2.8450	2.1990	4.4623	3.8934	3.4900	2.7685
C3	1.4938	2.5197		3.8467	1.3256	4.8698	2.1244	2.1311	2.7199	2.7739	1.0884	4.2214	2.1065	2.1059	5.8318	4.9900
C4	2.5197	1.4938	3.8467		4.8698	1.3256	2.7199	2.7739	2.1244	2.1311	4.2214	1.0884	5.8318	4.9900	2.1065	2.1059
C5	2.5042	3.5824	1.3256	4.8698		5.7232	3.1932	2.6324	3.9316	3.5470	2.0825	5.3397	1.0829	1.0848	6.6987	5.6761
C6	3.5824	2.5042	4.8698	1.3256	5.7232		3.9316	3.5470	3.1932	2.6324	5.3397	2.0825	6.6987	5.6761	1.0829	1.0848
H7	1.0963	2.1515	2.1244	2.7199	3.1932	3.9316		1.7562	2.5002	3.0562	2.5478	2.6007	4.1020	3.5029	4.6385	4.4899
H8	1.0926	2.1619	2.1311	2.7739	2.6324	3.5470	1.7562		3.0562	2.5033	3.0839	3.1794	3.7126	2.4410	4.3610	3.7664
H9	2.1515	1.0963	2.7199	2.1244	3.9316	3.1932	2.5002	3.0562		1.7562	2.6007	2.5478	4.6385	4.4899	4.1020	3.5029
H10	2.1619	1.0926	2.7739	2.1311	3.5470	2.6324	3.0562	2.5033	1.7562		3.1794	3.0839	4.3610	3.7664	3.7126	2.4410
H11	2.1990	2.8450	1.0884	4.2214	2.0825	5.3397	2.5478	3.0839	2.6007	3.1794		4.5006	2.4205	3.0616	6.2983	5.5087
H12	2.8450	2.1990	4.2214	1.0884	5.3397	2.0825	2.6007	3.1794	2.5478	3.0839	4.5006		6.2983	5.5087	2.4205	3.0616
H13	3.4900	4.4623	2.1065	5.8318	1.0829	6.6987	4.1020	3.7126	4.6385	4.3610	2.4205	6.2983		1.8469	7.7010	6.6011
H14	2.7685	3.8934	2.1059	4.9900	1.0848	5.6761	3.5029	2.4410	4.4899	3.7664	3.0616	5.5087	1.8469		6.6011	5.5657
H15	4.4623	3.4900	5.8318	2.1065	6.6987	1.0829	4.6385	4.3610	4.1020	3.7126	6.2983	2.4205	7.7010	6.6011		1.8469
H16	3.8934	2.7685	4.9900	2.1059	5.6761	1.0848	4.4899	3.7664	3.5029	2.4410	5.5087	3.0616	6.6011	5.5657	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.580	C1	C2	H9	108.548
C1	C2	H10	109.569	C1	C3	C5	125.194
C1	C3	H11	115.891	C2	C1	C3	112.580
C2	C1	H7	108.548	C2	C1	H8	109.569
C2	C4	C6	125.194	C2	C4	H12	115.891
C3	C1	H7	109.251	C3	C1	H8	110.002
C3	C5	H13	121.670	C3	C5	H14	121.463
C4	C2	H9	109.251	C4	C2	H10	110.002
C4	C6	H15	121.670	C4	C6	H16	121.463
C5	C3	H11	118.913	C6	C4	H12	118.913
H7	C1	H8	106.708	H9	C2	H10	106.708
H13	C5	H14	116.867	H15	C6	H16	116.867

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

using model chemistry: mPW1PW91/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	-0.238
2	C	-0.238
3	C	-0.093
4	C	-0.093
5	C	-0.273
6	C	-0.273
7	H	0.129
8	H	0.123
9	H	0.129
10	H	0.123
11	H	0.122
12	H	0.122
13	H	0.114
14	H	0.117
15	H	0.114
16	H	0.117

	x	y	z	Total
	0.000	0.000	-0.270	0.270
CHELPG
AIM
ESP

	x	y	z
x	8.280	1.177	0.000
y	1.177	13.853	0.000
z	0.000	0.000	9.890

<r²>	253.031
(<r²>)^1/2	15.907

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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