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	hartrees
Energy at 0K	-234.710989
Energy at 298.15K	-234.720750
HF Energy	-234.710989
Nuclear repulsion energy	212.435651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3095	7.30
2	A	3132	3015	2.27
3	A	3119	3002	35.80
4	A	3069	2954	21.54
5	A	3002	2889	8.58
6	A	1705	1642	6.83
7	A	1482	1427	3.51
8	A	1455	1400	2.21
9	A	1364	1313	0.33
10	A	1328	1279	0.78
11	A	1245	1199	0.01
12	A	1095	1054	0.03
13	A	1034	995	5.81
14	A	1024	985	3.66
15	A	959	923	10.68
16	A	948	912	11.36
17	A	789	759	0.35
18	A	636	612	7.79
19	A	416	401	0.02
20	A	350	337	0.08
21	A	100	97	0.04
22	A	74	71	0.05
23	B	3215	3094	25.01
24	B	3132	3015	7.66
25	B	3118	3002	12.84
26	B	3052	2938	9.23
27	B	3005	2893	33.14
28	B	1708	1644	25.28
29	B	1497	1441	8.54
30	B	1459	1404	0.18
31	B	1333	1284	0.50
32	B	1312	1263	0.43
33	B	1281	1233	3.02
34	B	1182	1137	1.74
35	B	1037	998	20.87
36	B	966	930	4.55
37	B	953	917	68.90
38	B	933	898	0.76
39	B	668	643	20.66
40	B	440	424	2.05
41	B	220	212	0.22
42	B	117	112	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.646	-0.291
C2	0.422	-0.646	-0.291
C3	0.422	1.887	-0.335
C4	-0.422	-1.887	-0.335
C5	0.437	2.836	0.592
C6	-0.437	-2.836	0.592
H7	-1.084	0.630	-1.164
H8	-1.063	0.663	0.592
H9	1.084	-0.630	-1.164
H10	1.063	-0.663	0.592
H11	1.070	1.985	-1.202
H12	-1.070	-1.985	-1.202
H13	1.075	3.706	0.505
H14	-0.190	2.780	1.475
H15	-1.075	-3.706	0.505
H16	0.190	-2.780	1.475

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5420	1.5009	2.5325	2.5134	3.5922	1.0952	1.0918	2.1573	2.1672	2.2019	2.8584	3.4988	2.7803	4.4722	3.9025
C2	1.5420		2.5325	1.5009	3.5922	2.5134	2.1573	2.1672	1.0952	1.0918	2.8584	2.2019	4.4722	3.9025	3.4988	2.7803
C3	1.5009	2.5325		3.8662	1.3275	4.8889	2.1286	2.1352	2.7310	2.7879	1.0873	4.2386	2.1082	2.1091	5.8503	5.0108
C4	2.5325	1.5009	3.8662		4.8889	1.3275	2.7310	2.7879	2.1286	2.1352	4.2386	1.0873	5.8503	5.0108	2.1082	2.1091
C5	2.5134	3.5922	1.3275	4.8889		5.7392	3.2037	2.6404	3.9391	3.5548	2.0846	5.3606	1.0823	1.0840	6.7155	5.6906
C6	3.5922	2.5134	4.8889	1.3275	5.7392		3.9391	3.5548	3.2037	2.6404	5.3606	2.0846	6.7155	5.6906	1.0823	1.0840
H7	1.0952	2.1573	2.1286	2.7310	3.2037	3.9391		1.7561	2.5071	3.0598	2.5447	2.6154	4.1119	3.5191	4.6464	4.4960
H8	1.0918	2.1672	2.1352	2.7879	2.6404	3.5548	1.7561		3.0598	2.5056	3.0847	3.1989	3.7199	2.4542	4.3705	3.7690
H9	2.1573	1.0952	2.7310	2.1286	3.9391	3.2037	2.5071	3.0598		1.7561	2.6154	2.5447	4.6464	4.4960	4.1119	3.5191
H10	2.1672	1.0918	2.7879	2.1352	3.5548	2.6404	3.0598	2.5056	1.7561		3.1989	3.0847	4.3705	3.7690	3.7199	2.4542
H11	2.2019	2.8584	1.0873	4.2386	2.0846	5.3606	2.5447	3.0847	2.6154	3.1989		4.5100	2.4245	3.0637	6.3172	5.5362
H12	2.8584	2.2019	4.2386	1.0873	5.3606	2.0846	2.6154	3.1989	2.5447	3.0847	4.5100		6.3172	5.5362	2.4245	3.0637
H13	3.4988	4.4722	2.1082	5.8503	1.0823	6.7155	4.1119	3.7199	4.6464	4.3705	2.4245	6.3172		1.8432	7.7181	6.6181
H14	2.7803	3.9025	2.1091	5.0108	1.0840	5.6906	3.5191	2.4542	4.4960	3.7690	3.0637	5.5362	1.8432		6.6181	5.5733
H15	4.4722	3.4988	5.8503	2.1082	6.7155	1.0823	4.6464	4.3705	4.1119	3.7199	6.3172	2.4245	7.7181	6.6181		1.8432
H16	3.9025	2.7803	5.0108	2.1091	5.6906	1.0840	4.4960	3.7690	3.5191	2.4542	5.5362	3.0637	6.6181	5.5733	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.659	C1	C2	H9	108.583
C1	C2	H10	109.553	C1	C3	C5	125.294
C1	C3	H11	115.661	C2	C1	C3	112.659
C2	C1	H7	108.583	C2	C1	H8	109.553
C2	C4	C6	125.294	C2	C4	H12	115.661
C3	C1	H7	109.156	C3	C1	H8	109.883
C3	C5	H13	121.722	C3	C5	H14	121.672
C4	C2	H9	109.156	C4	C2	H10	109.883
C4	C6	H15	121.722	C4	C6	H16	121.672
C5	C3	H11	119.041	C6	C4	H12	119.041
H7	C1	H8	106.829	H9	C2	H10	106.829
H13	C5	H14	116.606	H15	C6	H16	116.606

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.045
2	C	-0.045
3	C	-0.138
4	C	-0.138
5	C	-0.227
6	C	-0.227
7	H	0.068
8	H	0.062
9	H	0.068
10	H	0.062
11	H	0.092
12	H	0.092
13	H	0.101
14	H	0.085
15	H	0.101
16	H	0.085

	x	y	z	Total
	0.000	0.000	-0.276	0.276
CHELPG
AIM
ESP

	x	y	z
x	8.737	1.212	0.000
y	1.212	14.472	0.000
z	0.000	0.000	10.204

<r²>	255.027
(<r²>)^1/2	15.970

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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