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	hartrees
Energy at 0K	-234.578164
Energy at 298.15K	-234.587907
HF Energy	-234.578164
Nuclear repulsion energy	212.182801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3122	6.80
2	A	3165	3033	0.77
3	A	3155	3023	35.66
4	A	3114	2984	20.20
5	A	3036	2909	7.07
6	A	1726	1654	6.43
7	A	1463	1402	5.45
8	A	1439	1379	1.58
9	A	1355	1298	0.04
10	A	1318	1263	0.87
11	A	1237	1185	0.00
12	A	1090	1045	0.01
13	A	1056	1012	2.37
14	A	1023	980	8.81
15	A	957	917	12.73
16	A	947	908	9.25
17	A	778	746	0.30
18	A	635	609	8.52
19	A	412	395	0.01
20	A	350	335	0.11
21	A	96	92	0.05
22	A	74	71	0.05
23	B	3258	3122	23.17
24	B	3165	3033	9.02
25	B	3155	3023	10.91
26	B	3095	2966	5.62
27	B	3040	2914	35.20
28	B	1729	1657	29.70
29	B	1473	1411	10.00
30	B	1442	1382	0.25
31	B	1323	1268	0.61
32	B	1300	1245	0.21
33	B	1252	1200	2.38
34	B	1178	1129	1.86
35	B	1026	983	24.26
36	B	962	922	6.57
37	B	953	913	65.12
38	B	938	899	2.80
39	B	662	635	20.89
40	B	436	418	2.15
41	B	216	207	0.21
42	B	112	107	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.643	-0.293
C2	0.421	-0.643	-0.293
C3	0.421	1.880	-0.335
C4	-0.421	-1.880	-0.335
C5	0.429	2.838	0.594
C6	-0.429	-2.838	0.594
H7	-1.085	0.625	-1.172
H8	-1.068	0.658	0.595
H9	1.085	-0.625	-1.172
H10	1.068	-0.658	0.595
H11	1.083	1.980	-1.200
H12	-1.083	-1.980	-1.200
H13	1.072	3.712	0.504
H14	-0.211	2.781	1.475
H15	-1.072	-3.712	0.504
H16	0.211	-2.781	1.475

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5373	1.4967	2.5230	2.5149	3.5917	1.1021	1.0984	2.1568	2.1678	2.2080	2.8537	3.5051	2.7824	4.4754	3.9053
C2	1.5373		2.5230	1.4967	3.5917	2.5149	2.1568	2.1678	1.1021	1.0984	2.8537	2.2080	4.4754	3.9053	3.5051	2.7824
C3	1.4967	2.5230		3.8525	1.3339	4.8824	2.1316	2.1385	2.7236	2.7792	1.0947	4.2321	2.1182	2.1185	5.8485	5.0044
C4	2.5230	1.4967	3.8525		4.8824	1.3339	2.7236	2.7792	2.1316	2.1385	4.2321	1.0947	5.8485	5.0044	2.1182	2.1185
C5	2.5149	3.5917	1.3339	4.8824		5.7399	3.2101	2.6442	3.9421	3.5539	2.0931	5.3589	1.0891	1.0911	6.7206	5.6919
C6	3.5917	2.5149	4.8824	1.3339	5.7399		3.9421	3.5539	3.2101	2.6442	5.3589	2.0931	6.7206	5.6919	1.0891	1.0911
H7	1.1021	2.1568	2.1316	2.7236	3.2101	3.9421		1.7669	2.5056	3.0672	2.5573	2.6058	4.1223	3.5241	4.6506	4.5049
H8	1.0984	2.1678	2.1385	2.7792	2.6442	3.5539	1.7669		3.0672	2.5096	3.0982	3.1913	3.7304	2.4530	4.3718	3.7740
H9	2.1568	1.1021	2.7236	2.1316	3.9421	3.2101	2.5056	3.0672		1.7669	2.6058	2.5573	4.6506	4.5049	4.1223	3.5241
H10	2.1678	1.0984	2.7792	2.1385	3.5539	2.6442	3.0672	2.5096	1.7669		3.1913	3.0982	4.3718	3.7740	3.7304	2.4530
H11	2.2080	2.8537	1.0947	4.2321	2.0931	5.3589	2.5573	3.0982	2.6058	3.1913		4.5142	2.4305	3.0783	6.3212	5.5310
H12	2.8537	2.2080	4.2321	1.0947	5.3589	2.0931	2.6058	3.1913	2.5573	3.0982	4.5142		6.3212	5.5310	2.4305	3.0783
H13	3.5051	4.4754	2.1182	5.8485	1.0891	6.7206	4.1223	3.7304	4.6506	4.3718	2.4305	6.3212		1.8589	7.7283	6.6222
H14	2.7824	3.9053	2.1185	5.0044	1.0911	5.6919	3.5241	2.4530	4.5049	3.7740	3.0783	5.5310	1.8589		6.6222	5.5786
H15	4.4754	3.5051	5.8485	2.1182	6.7206	1.0891	4.6506	4.3718	4.1223	3.7304	6.3212	2.4305	7.7283	6.6222		1.8589
H16	3.9053	2.7824	5.0044	2.1185	5.6919	1.0911	4.5049	3.7740	3.5241	2.4530	5.5310	3.0783	6.6222	5.5786	1.8589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.514	C1	C2	H9	108.477
C1	C2	H10	109.538	C1	C3	C5	125.266
C1	C3	H11	116.004	C2	C1	C3	112.514
C2	C1	H7	108.477	C2	C1	H8	109.538
C2	C4	C6	125.266	C2	C4	H12	116.004
C3	C1	H7	109.270	C3	C1	H8	110.037
C3	C5	H13	121.574	C3	C5	H14	121.436
C4	C2	H9	109.270	C4	C2	H10	110.037
C4	C6	H15	121.574	C4	C6	H16	121.436
C5	C3	H11	118.728	C6	C4	H12	118.728
H7	C1	H8	106.831	H9	C2	H10	106.831
H13	C5	H14	116.989	H15	C6	H16	116.989

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.326
2	C	0.326
3	C	1.252
4	C	1.252
5	C	0.295
6	C	0.295
7	H	-0.196
8	H	-0.306
9	H	-0.196
10	H	-0.306
11	H	-0.565
12	H	-0.565
13	H	-0.393
14	H	-0.411
15	H	-0.393
16	H	-0.411

	x	y	z	Total
	0.000	0.000	-0.272	0.272
CHELPG
AIM
ESP

	x	y	z
x	9.434	1.061	0.000
y	1.061	14.961	0.000
z	0.000	0.000	10.631

<r²>	254.545
(<r²>)^1/2	15.954

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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