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	hartrees
Energy at 0K	-195.343290
Energy at 298.15K	-195.350695
HF Energy	-195.343290
Nuclear repulsion energy	153.344264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3120	16.60
2	A'	3147	3037	5.33
3	A'	3139	3029	59.42
4	A'	3133	3023	10.24
5	A'	3128	3018	0.87
6	A'	3105	2997	10.11
7	A'	3011	2906	40.91
8	A'	1716	1656	14.24
9	A'	1668	1610	3.86
10	A'	1501	1449	6.92
11	A'	1460	1409	3.08
12	A'	1413	1364	3.73
13	A'	1338	1291	3.35
14	A'	1322	1276	0.41
15	A'	1295	1249	3.28
16	A'	1210	1168	0.76
17	A'	1098	1060	0.01
18	A'	986	951	9.50
19	A'	900	869	6.12
20	A'	478	461	0.01
21	A'	437	422	0.40
22	A'	188	181	1.77
23	A"	3059	2952	23.85
24	A"	1489	1437	4.43
25	A"	1064	1027	25.44
26	A"	1058	1021	5.15
27	A"	997	962	4.00
28	A"	923	890	32.48
29	A"	847	817	4.60
30	A"	651	628	0.98
31	A"	262	253	1.51
32	A"	213	206	0.09
33	A"	139	134	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-2.420	0.780	0.000
C2	-1.413	-0.104	0.000
C3	0.000	0.251	0.000
C4	1.002	-0.642	0.000
C5	2.464	-0.302	0.000
H6	-2.238	1.852	0.000
H7	-3.459	0.466	0.000
H8	-1.634	-1.171	0.000
H9	0.227	1.317	0.000
H10	0.759	-1.705	0.000
H11	2.621	0.781	0.000
H12	2.966	-0.722	0.880
H13	2.966	-0.722	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3402	2.4773	3.7058	5.0021	1.0868	1.0850	2.1040	2.7007	4.0353	5.0413	5.6606	5.6606
C2	1.3402		1.4574	2.4744	3.8819	2.1230	2.1233	1.0895	2.1705	2.6984	4.1305	4.5095	4.5095
C3	2.4773	1.4574		1.3419	2.5248	2.7519	3.4654	2.1662	1.0902	2.0979	2.6742	3.2433	3.2433
C4	3.7058	2.4744	1.3419		1.5005	4.0887	4.5962	2.6887	2.1069	1.0905	2.1553	2.1536	2.1536
C5	5.0021	3.8819	2.5248	1.5005		5.1716	5.9718	4.1888	2.7613	2.2077	1.0939	1.0973	1.0973
H6	1.0868	2.1230	2.7519	4.0887	5.1716		1.8465	3.0829	2.5223	4.6513	4.9761	5.8725	5.8725
H7	1.0850	2.1233	3.4654	4.5962	5.9718	1.8465		2.4517	3.7823	4.7437	6.0880	6.5927	6.5927
H8	2.1040	1.0895	2.1662	2.6887	4.1888	3.0829	2.4517		3.1072	2.4518	4.6815	4.7048	4.7048
H9	2.7007	2.1705	1.0902	2.1069	2.7613	2.5223	3.7823	3.1072		3.0687	2.4539	3.5269	3.5269
H10	4.0353	2.6984	2.0979	1.0905	2.2077	4.6513	4.7437	2.4518	3.0687		3.1057	2.5709	2.5709
H11	5.0413	4.1305	2.6742	2.1553	1.0939	4.9761	6.0880	4.6815	2.4539	3.1057		1.7758	1.7758
H12	5.6606	4.5095	3.2433	2.1536	1.0973	5.8725	6.5927	4.7048	3.5269	2.5709	1.7758		1.7602
H13	5.6606	4.5095	3.2433	2.1536	1.0973	5.8725	6.5927	4.7048	3.5269	2.5709	1.7758	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.583	C1	C2	H8	119.627
C2	C1	H6	121.680	C2	C1	H7	121.859
C2	C3	C4	124.196	C2	C3	H9	116.108
C3	C2	H8	115.790	C3	C4	C5	125.210
C3	C4	H10	118.824	C4	C3	H9	119.695
C4	C5	H11	111.380	C4	C5	H12	111.042
C4	C5	H13	111.042	C5	C4	H10	115.965
H6	C1	H7	116.461	H11	C5	H12	108.272
H11	C5	H13	108.272	H12	C5	H13	106.653

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)

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 (1,3-Pentadiene, (E)-)

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

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)