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	hartrees
Energy at 0K	-234.536040
Energy at 298.15K	-234.545760
HF Energy	-234.536040
Nuclear repulsion energy	211.709331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3128	6.49
2	A	3147	3037	0.02
3	A	3134	3024	37.60
4	A	3095	2986	20.22
5	A	3019	2913	7.93
6	A	1725	1664	5.32
7	A	1451	1400	3.62
8	A	1425	1375	2.08
9	A	1354	1306	0.08
10	A	1308	1262	1.38
11	A	1231	1188	0.02
12	A	1085	1047	0.00
13	A	1050	1013	2.12
14	A	1025	989	7.25
15	A	947	914	0.93
16	A	933	901	15.35
17	A	784	757	0.53
18	A	635	613	7.23
19	A	411	397	0.00
20	A	349	337	0.06
21	A	99	95	0.04
22	A	75	73	0.02
23	B	3242	3128	21.99
24	B	3147	3037	8.38
25	B	3134	3024	12.58
26	B	3077	2970	5.96
27	B	3022	2916	39.08
28	B	1728	1667	19.28
29	B	1463	1412	7.51
30	B	1426	1376	0.26
31	B	1314	1268	0.67
32	B	1297	1251	0.28
33	B	1251	1207	4.90
34	B	1171	1130	2.51
35	B	1028	992	18.81
36	B	959	925	5.18
37	B	935	903	30.65
38	B	933	900	24.44
39	B	660	637	17.00
40	B	433	418	1.89
41	B	215	208	0.16
42	B	116	112	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.645	-0.296
C2	0.420	-0.645	-0.296
C3	0.420	1.886	-0.335
C4	-0.420	-1.886	-0.335
C5	0.428	2.842	0.597
C6	-0.428	-2.842	0.597
H7	-1.087	0.630	-1.179
H8	-1.075	0.659	0.591
H9	1.087	-0.630	-1.179
H10	1.075	-0.659	0.591
H11	1.082	1.990	-1.205
H12	-1.082	-1.990	-1.205
H13	1.070	3.722	0.509
H14	-0.212	2.780	1.483
H15	-1.070	-3.722	0.509
H16	0.212	-2.780	1.483

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5398	1.4991	2.5316	2.5186	3.5997	1.1065	1.1026	2.1625	2.1734	2.2117	2.8653	3.5123	2.7872	4.4884	3.9116
C2	1.5398		2.5316	1.4991	3.5997	2.5186	2.1625	2.1734	1.1065	1.1026	2.8653	2.2117	4.4884	3.9116	3.5123	2.7872
C3	1.4991	2.5316		3.8647	1.3351	4.8932	2.1354	2.1442	2.7366	2.7867	1.0984	4.2473	2.1227	2.1226	5.8640	5.0126
C4	2.5316	1.4991	3.8647		4.8932	1.3351	2.7366	2.7867	2.1354	2.1442	4.2473	1.0984	5.8640	5.0126	2.1227	2.1226
C5	2.5186	3.5997	1.3351	4.8932		5.7480	3.2159	2.6502	3.9554	3.5605	2.0982	5.3739	1.0930	1.0949	6.7336	5.6959
C6	3.5997	2.5186	4.8932	1.3351	5.7480		3.9554	3.5605	3.2159	2.6502	5.3739	2.0982	6.7336	5.6959	1.0930	1.0949
H7	1.1065	2.1625	2.1354	2.7366	3.2159	3.9554		1.7704	2.5121	3.0771	2.5597	2.6205	4.1305	3.5323	4.6685	4.5175
H8	1.1026	2.1734	2.1442	2.7867	2.6502	3.5605	1.7704		3.0771	2.5222	3.1064	3.2010	3.7402	2.4577	4.3825	3.7796
H9	2.1625	1.1065	2.7366	2.1354	3.9554	3.2159	2.5121	3.0771		1.7704	2.6205	2.5597	4.6685	4.5175	4.1305	3.5323
H10	2.1734	1.1026	2.7867	2.1442	3.5605	2.6502	3.0771	2.5222	1.7704		3.2010	3.1064	4.3825	3.7796	3.7402	2.4577
H11	2.2117	2.8653	1.0984	4.2473	2.0982	5.3739	2.5597	3.1064	2.6205	3.2010		4.5304	2.4371	3.0867	6.3404	5.5448
H12	2.8653	2.2117	4.2473	1.0984	5.3739	2.0982	2.6205	3.2010	2.5597	3.1064	4.5304		6.3404	5.5448	2.4371	3.0867
H13	3.5123	4.4884	2.1227	5.8640	1.0930	6.7336	4.1305	3.7402	4.6685	4.3825	2.4371	6.3404		1.8654	7.7461	6.6311
H14	2.7872	3.9116	2.1226	5.0126	1.0949	5.6959	3.5323	2.4577	4.5175	3.7796	3.0867	5.5448	1.8654		6.6311	5.5770
H15	4.4884	3.5123	5.8640	2.1227	6.7336	1.0930	4.6685	4.3825	4.1305	3.7402	6.3404	2.4371	7.7461	6.6311		1.8654
H16	3.9116	2.7872	5.0126	2.1226	5.6959	1.0949	4.5175	3.7796	3.5323	2.4577	5.5448	3.0867	6.6311	5.5770	1.8654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.827	C1	C2	H9	108.498
C1	C2	H10	109.564	C1	C3	C5	125.303
C1	C3	H11	115.889	C2	C1	C3	112.827
C2	C1	H7	108.498	C2	C1	H8	109.564
C2	C4	C6	125.303	C2	C4	H12	115.889
C3	C1	H7	109.150	C3	C1	H8	110.068
C3	C5	H13	121.589	C3	C5	H14	121.416
C4	C2	H9	109.150	C4	C2	H10	110.068
C4	C6	H15	121.589	C4	C6	H16	121.416
C5	C3	H11	118.804	C6	C4	H12	118.804
H7	C1	H8	106.524	H9	C2	H10	106.524
H13	C5	H14	116.994	H15	C6	H16	116.994

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

using model chemistry: B3PW91/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	-0.019
2	C	-0.019
3	C	-0.118
4	C	-0.118
5	C	-0.030
6	C	-0.030
7	H	0.046
8	H	0.035
9	H	0.046
10	H	0.035
11	H	0.013
12	H	0.013
13	H	0.040
14	H	0.033
15	H	0.040
16	H	0.033

	x	y	z	Total
	0.000	0.000	-0.274	0.274
CHELPG
AIM
ESP

	x	y	z
x	7.418	1.612	0.000
y	1.612	13.232	0.000
z	0.000	0.000	9.330

<r²>	255.157
(<r²>)^1/2	15.974

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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