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	hartrees
Energy at 0K	-195.321127
Energy at 298.15K	-195.328408
HF Energy	-195.321127
Nuclear repulsion energy	156.503380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3015	7.15
2	A'	3121	3012	14.75
3	A'	3113	3004	34.71
4	A'	3038	2932	21.88
5	A'	3006	2901	40.35
6	A'	2057	1985	24.55
7	A'	1514	1461	3.23
8	A'	1496	1444	0.91
9	A'	1481	1430	1.85
10	A'	1419	1369	2.40
11	A'	1374	1326	18.71
12	A'	1337	1290	2.46
13	A'	1153	1112	1.26
14	A'	1085	1047	2.65
15	A'	993	959	0.30
16	A'	869	839	45.47
17	A'	848	818	3.36
18	A'	633	611	2.36
19	A'	352	340	2.73
20	A'	147	142	0.19
21	A"	3195	3083	5.31
22	A"	3112	3003	32.39
23	A"	3030	2924	20.68
24	A"	1506	1453	5.21
25	A"	1286	1241	0.09
26	A"	1100	1062	2.21
27	A"	1022	986	0.41
28	A"	907	875	11.58
29	A"	783	755	1.96
30	A"	521	503	3.67
31	A"	340	328	5.15
32	A"	242	234	0.09
33	A"	102	98	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.401	0.442	0.000
C2	-1.457	-1.086	0.000
C3	0.000	1.017	0.000
C4	1.109	0.326	0.000
C5	2.216	-0.369	0.000
H6	-1.935	0.837	0.875
H7	-1.935	0.837	-0.875
H8	-0.959	-1.498	-0.883
H9	-2.496	-1.432	0.000
H10	-0.959	-1.498	0.883
H11	0.072	2.105	0.000
H12	2.702	-0.664	-0.927
H13	2.702	-0.664	0.927

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5296	1.5141	2.5127	3.7071	1.0985	1.0985	2.1769	2.1703	2.1769	2.2214	4.3497	4.3497
C2	1.5296		2.5587	2.9289	3.7426	2.1664	2.1664	1.0944	1.0945	1.0944	3.5390	4.2823	4.2823
C3	1.5141	2.5587		1.3072	2.6142	2.1312	2.1312	2.8325	3.4963	2.8325	1.0908	3.3150	3.3150
C4	2.5127	2.9289	1.3072		1.3071	3.2085	3.2085	2.8950	4.0103	2.8950	2.0603	2.0921	2.0921
C5	3.7071	3.7426	2.6142	1.3071		4.4107	4.4107	3.4835	4.8301	3.4835	3.2748	1.0872	1.0872
H6	1.0985	2.1664	2.1312	3.2085	4.4107		1.7499	3.0815	2.4954	2.5306	2.5301	5.1968	4.8748
H7	1.0985	2.1664	2.1312	3.2085	4.4107	1.7499		2.5306	2.4954	3.0815	2.5301	4.8748	5.1968
H8	2.1769	1.0944	2.8325	2.8950	3.4835	3.0815	2.5306		1.7738	1.7668	3.8502	3.7552	4.1684
H9	2.1703	1.0945	3.4963	4.0103	4.8301	2.4954	2.4954	1.7738		1.7738	4.3706	5.3354	5.3354
H10	2.1769	1.0944	2.8325	2.8950	3.4835	2.5306	3.0815	1.7668	1.7738		3.8502	4.1684	3.7552
H11	2.2214	3.5390	1.0908	2.0603	3.2748	2.5301	2.5301	3.8502	4.3706	3.8502		3.9309	3.9309
H12	4.3497	4.2823	3.3150	2.0921	1.0872	5.1968	4.8748	3.7552	5.3354	4.1684	3.9309		1.8532
H13	4.3497	4.2823	3.3150	2.0921	1.0872	4.8748	5.1968	4.1684	5.3354	3.7552	3.9309	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.030	C1	C2	H9	110.503
C1	C2	H10	111.030	C1	C3	C4	125.750
C1	C3	H11	116.079	C2	C1	C3	114.414
C2	C1	H6	109.953	C2	C1	H7	109.953
C3	C1	H6	108.270	C3	C1	H7	108.270
C3	C4	C5	179.826	C4	C3	H11	118.171
C4	C5	H12	121.535	C4	C5	H13	121.535
H6	C1	H7	105.590	H8	C2	H9	108.260
H8	C2	H10	107.643	H9	C2	H10	108.260
H12	C5	H13	116.922

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)