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	hartrees
Energy at 0K	-234.334920
Energy at 298.15K	-234.344662
HF Energy	-234.334920
Nuclear repulsion energy	212.258515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3115	6.66
2	A	3171	3029	0.36
3	A	3157	3016	35.65
4	A	3114	2975	18.88
5	A	3038	2902	6.42
6	A	1731	1653	6.44
7	A	1481	1415	4.03
8	A	1450	1385	2.50
9	A	1369	1307	0.12
10	A	1322	1263	1.02
11	A	1245	1190	0.03
12	A	1096	1047	0.03
13	A	1057	1009	2.79
14	A	1030	984	9.96
15	A	956	913	4.61
16	A	946	904	21.65
17	A	785	750	0.23
18	A	638	609	9.38
19	A	415	396	0.02
20	A	351	335	0.17
21	A	101	97	0.06
22	A	74	71	0.03
23	B	3261	3115	22.51
24	B	3171	3029	7.03
25	B	3157	3016	12.94
26	B	3097	2958	5.85
27	B	3043	2907	35.92
28	B	1734	1656	28.29
29	B	1492	1425	11.34
30	B	1452	1387	0.18
31	B	1328	1269	0.79
32	B	1310	1251	0.36
33	B	1267	1211	1.56
34	B	1184	1131	2.74
35	B	1033	987	28.35
36	B	966	923	4.50
37	B	948	906	78.47
38	B	942	900	6.51
39	B	665	635	25.41
40	B	439	419	1.60
41	B	217	207	0.23
42	B	116	110	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.643	-0.289
C2	0.421	-0.643	-0.289
C3	0.421	1.881	-0.335
C4	-0.421	-1.881	-0.335
C5	0.427	2.840	0.591
C6	-0.427	-2.840	0.591
H7	-1.088	0.625	-1.164
H8	-1.066	0.660	0.597
H9	1.088	-0.625	-1.164
H10	1.066	-0.660	0.597
H11	1.080	1.978	-1.200
H12	-1.080	-1.978	-1.200
H13	1.065	3.715	0.501
H14	-0.212	2.784	1.470
H15	-1.065	-3.715	0.501
H16	0.212	-2.784	1.470

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5376	1.4971	2.5243	2.5140	3.5932	1.1001	1.0965	2.1563	2.1667	2.2057	2.8526	3.5023	2.7784	4.4757	3.9038
C2	1.5376		2.5243	1.4971	3.5932	2.5140	2.1563	2.1667	1.1001	1.0965	2.8526	2.2057	4.4757	3.9038	3.5023	2.7784
C3	1.4971	2.5243		3.8541	1.3338	4.8851	2.1303	2.1376	2.7222	2.7821	1.0919	4.2299	2.1163	2.1154	5.8493	5.0057
C4	2.5243	1.4971	3.8541		4.8851	1.3338	2.7222	2.7821	2.1303	2.1376	4.2299	1.0919	5.8493	5.0057	2.1163	2.1154
C5	2.5140	3.5932	1.3338	4.8851		5.7446	3.2063	2.6423	3.9404	3.5582	2.0922	5.3571	1.0862	1.0882	6.7232	5.6963
C6	3.5932	2.5140	4.8851	1.3338	5.7446		3.9404	3.5582	3.2063	2.6423	5.3571	2.0922	6.7232	5.6963	1.0862	1.0882
H7	1.1001	2.1563	2.1303	2.7222	3.2063	3.9404		1.7620	2.5089	3.0644	2.5558	2.6038	4.1174	3.5162	4.6484	4.4997
H8	1.0965	2.1667	2.1376	2.7821	2.6423	3.5582	1.7620		3.0644	2.5068	3.0941	3.1924	3.7256	2.4494	4.3756	3.7751
H9	2.1563	1.1001	2.7222	2.1303	3.9404	3.2063	2.5089	3.0644		1.7620	2.6038	2.5558	4.6484	4.4997	4.1174	3.5162
H10	2.1667	1.0965	2.7821	2.1376	3.5582	2.6423	3.0644	2.5068	1.7620		3.1924	3.0941	4.3756	3.7751	3.7256	2.4494
H11	2.2057	2.8526	1.0919	4.2299	2.0922	5.3571	2.5558	3.0941	2.6038	3.1924		4.5082	2.4309	3.0736	6.3173	5.5280
H12	2.8526	2.2057	4.2299	1.0919	5.3571	2.0922	2.6038	3.1924	2.5558	3.0941	4.5082		6.3173	5.5280	2.4309	3.0736
H13	3.5023	4.4757	2.1163	5.8493	1.0862	6.7232	4.1174	3.7256	4.6484	4.3756	2.4309	6.3173		1.8537	7.7286	6.6251
H14	2.7784	3.9038	2.1154	5.0057	1.0882	5.6963	3.5162	2.4494	4.4997	3.7751	3.0736	5.5280	1.8537		6.6251	5.5832
H15	4.4757	3.5023	5.8493	2.1163	6.7232	1.0862	4.6484	4.3756	4.1174	3.7256	6.3173	2.4309	7.7286	6.6251		1.8537
H16	3.9038	2.7784	5.0057	2.1154	5.6963	1.0882	4.4997	3.7751	3.5162	2.4494	5.5280	3.0736	6.6251	5.5832	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.571	C1	C2	H9	108.538
C1	C2	H10	109.547	C1	C3	C5	125.164
C1	C3	H11	115.971	C2	C1	C3	112.571
C2	C1	H7	108.538	C2	C1	H8	109.547
C2	C4	C6	125.164	C2	C4	H12	115.971
C3	C1	H7	109.268	C3	C1	H8	110.053
C3	C5	H13	121.639	C3	C5	H14	121.382
C4	C2	H9	109.268	C4	C2	H10	110.053
C4	C6	H15	121.639	C4	C6	H16	121.382
C5	C3	H11	118.863	C6	C4	H12	118.863
H7	C1	H8	106.678	H9	C2	H10	106.678
H13	C5	H14	116.979	H15	C6	H16	116.979

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.525
2	C	-0.525
3	C	0.206
4	C	0.206
5	C	-0.488
6	C	-0.488
7	H	0.176
8	H	0.173
9	H	0.176
10	H	0.173
11	H	0.148
12	H	0.148
13	H	0.157
14	H	0.151
15	H	0.157
16	H	0.151

	x	y	z	Total
	0.000	0.000	-0.271	0.271
CHELPG
AIM
ESP

	x	y	z
x	8.665	1.072	0.000
y	1.072	14.164	0.000
z	0.000	0.000	10.148

<r²>	254.668
(<r²>)^1/2	15.958

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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