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	hartrees
Energy at 0K	-32.940838
Energy at 298.15K	-32.948040
Nuclear repulsion energy	83.788116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3110	18.08
2	A	3133	3034	18.51
3	A	3129	3030	76.32
4	A	3128	3030	20.00
5	A	3121	3023	69.62
6	A	3055	2958	36.94
7	A	3039	2943	34.00
8	A	3016	2921	60.32
9	A	2034	1970	34.01
10	A	1513	1465	7.81
11	A	1507	1460	9.37
12	A	1501	1453	0.50
13	A	1477	1431	5.94
14	A	1430	1385	7.92
15	A	1378	1335	12.23
16	A	1340	1298	2.92
17	A	1277	1237	0.05
18	A	1157	1120	2.17
19	A	1103	1068	4.62
20	A	1093	1059	2.89
21	A	1014	982	0.27
22	A	1003	971	1.59
23	A	910	882	23.53
24	A	889	860	104.12
25	A	843	817	2.84
26	A	792	766	8.20
27	A	621	601	1.78
28	A	525	509	7.74
29	A	349	338	4.01
30	A	314	304	9.76
31	A	249	241	0.12
32	A	144	139	0.63
33	A	83	80	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.384	0.512	-0.001
C2	1.460	-1.039	0.000
C3	-0.048	1.077	0.001
C4	-1.168	0.331	-0.001
C5	-2.281	-0.432	-0.000
H6	1.914	0.914	-0.887
H7	1.917	0.916	0.882
H8	0.965	-1.459	0.893
H9	2.513	-1.375	-0.002
H10	0.961	-1.461	-0.889
H11	-0.146	2.170	0.003
H12	-2.753	-0.752	0.937
H13	-2.756	-0.749	-0.936

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5530	1.5392	2.5585	3.7842	1.1078	1.1078	2.2044	2.1988	2.2044	2.2560	4.4257	4.4272
C2	1.5530		2.5986	2.9646	3.7904	2.1927	2.1927	1.1036	1.1049	1.1036	3.5888	4.3256	4.3287
C3	1.5392	2.5986		1.3457	2.6946	2.1597	2.1595	2.8726	3.5453	2.8723	1.0975	3.3961	3.3975
C4	2.5585	2.9646	1.3457		1.3490	3.2597	3.2619	2.9248	4.0576	2.9214	2.1037	2.1357	2.1358
C5	3.7842	3.7904	2.6946	1.3490		4.4939	4.4962	3.5198	4.8860	3.5156	3.3653	1.0965	1.0965
H6	1.1078	2.1927	2.1597	3.2597	4.4939		1.7687	3.1144	2.5260	2.5593	2.5716	5.2800	4.9574
H7	1.1078	2.1927	2.1595	3.2619	4.4962	1.7687		2.5587	2.5264	3.1143	2.5693	4.9588	5.2832
H8	2.2044	1.1036	2.8726	2.9248	3.5198	3.1144	2.5587		1.7900	1.7813	3.8981	3.7848	4.2062
H9	2.1988	1.1049	3.5453	4.0576	4.8860	2.5260	2.5264	1.7900		1.7899	4.4312	5.3851	5.3876
H10	2.2044	1.1036	2.8723	2.9214	3.5156	2.5593	3.1143	1.7813	1.7899		3.8993	4.1985	3.7846
H11	2.2560	3.5888	1.0975	2.1037	3.3653	2.5716	2.5693	3.8981	4.4312	3.8993		4.0249	4.0265
H12	4.4257	4.3256	3.3961	2.1357	1.0965	5.2800	4.9588	3.7848	5.3851	4.1985	4.0249		1.8727
H13	4.4272	4.3287	3.3975	2.1358	1.0965	4.9574	5.2832	4.2062	5.3876	3.7846	4.0265	1.8727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.018	C1	C2	H9	110.505
C1	C2	H10	111.020	C1	C3	C4	124.831
C1	C3	H11	116.653	C2	C1	C3	114.357
C2	C1	H6	109.858	C2	C1	H7	109.854
C3	C1	H6	108.248	C3	C1	H7	108.236
C3	C4	C5	179.201	C4	C3	H11	118.516
C4	C5	H12	121.350	C4	C5	H13	121.362
H6	C1	H7	105.932	H8	C2	H9	108.286
H8	C2	H10	107.613	H9	C2	H10	108.283
H12	C5	H13	117.286

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

using model chemistry: B3LYP/CEP-31G

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	-0.159
2	C	-0.385
3	C	-0.158
4	C	-0.236
5	C	-0.349
6	H	0.121
7	H	0.120
8	H	0.141
9	H	0.147
10	H	0.141
11	H	0.245
12	H	0.185
13	H	0.185

	x	y	z	Total
	0.599	0.048	0.001	0.601
CHELPG
AIM
ESP

	x	y	z
x	11.364	2.535	0.004
y	2.535	7.584	0.003
z	0.004	0.003	5.127

<r²>	122.324
(<r²>)^1/2	11.060

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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