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	hartrees
Energy at 0K	-32.945607
Energy at 298.15K	-32.952564
Nuclear repulsion energy	81.267737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3045	36.68
2	A	3128	3029	0.46
3	A	3090	2993	54.91
4	A	3024	2928	13.86
5	A	1516	1468	5.14
6	A	1499	1452	12.71
7	A	1442	1396	0.01
8	A	1426	1381	4.47
9	A	1171	1134	0.09
10	A	1105	1070	2.14
11	A	1066	1033	0.06
12	A	916	887	43.83
13	A	823	797	0.03
14	A	523	507	4.27
15	A	287	278	1.45
16	A	163	158	0.15
17	A	133	128	2.99
18	A	3145	3045	82.46
19	A	3127	3028	1.31
20	A	3090	2993	56.03
21	A	3022	2927	118.42
22	A	2042	1978	14.09
23	A	1502	1455	15.63
24	A	1498	1451	11.19
25	A	1423	1378	4.33
26	A	1318	1276	15.74
27	A	1110	1075	8.27
28	A	1063	1029	0.62
29	A	964	934	18.42
30	A	732	709	39.69
31	A	560	542	12.42
32	A	218	211	1.72
33	A	148	143	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.458
C2	0.000	1.347	0.451
C3	0.000	-1.347	0.451
C4	-0.904	2.197	-0.452
C5	0.904	-2.197	-0.452
H6	0.677	1.884	1.127
H7	-0.677	-1.884	1.127
H8	-1.561	2.847	0.156
H9	-0.298	2.858	-1.101
H10	-1.538	1.566	-1.093
H11	1.561	-2.847	0.156
H12	0.298	-2.858	-1.101
H13	1.538	-1.566	-1.093

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3469	1.3469	2.5440	2.5440	2.1106	2.1106	3.2610	3.2690	2.6879	3.2610	3.2690	2.6879
C2	1.3469		2.6937	1.5342	3.7669	1.0974	3.3696	2.1850	2.1859	2.1900	4.4848	4.4915	3.6377
C3	1.3469	2.6937		3.7669	1.5342	3.3696	1.0974	4.4848	4.4915	3.6377	2.1850	2.1859	2.1900
C4	2.5440	1.5342	3.7669		4.7511	2.2559	4.3815	1.1063	1.1063	1.1007	5.6468	5.2359	4.5312
C5	2.5440	3.7669	1.5342	4.7511		4.3815	2.2559	5.6468	5.2359	4.5312	1.1063	1.1063	1.1007
H6	2.1106	1.0974	3.3696	2.2559	4.3815		4.0042	2.6229	2.6194	3.1520	4.9100	5.2525	4.1918
H7	2.1106	3.3696	1.0974	4.3815	2.2559	4.0042		4.9100	5.2525	4.1918	2.6229	2.6194	3.1520
H8	3.2610	2.1850	4.4848	1.1063	5.6468	2.6229	4.9100		1.7813	1.7893	6.4939	6.1303	5.5351
H9	3.2690	2.1859	4.4915	1.1063	5.2359	2.6194	5.2525	1.7813		1.7902	6.1303	5.7463	4.7895
H10	2.6879	2.1900	3.6377	1.1007	4.5312	3.1520	4.1918	1.7893	1.7902		5.5351	4.7895	4.3896
H11	3.2610	4.4848	2.1850	5.6468	1.1063	4.9100	2.6229	6.4939	6.1303	5.5351		1.7813	1.7893
H12	3.2690	4.4915	2.1859	5.2359	1.1063	5.2525	2.6194	6.1303	5.7463	4.7895	1.7813		1.7902
H13	2.6879	3.6377	2.1900	4.5312	1.1007	4.1918	3.1520	5.5351	4.7895	4.3896	1.7893	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.885	C1	C2	H6	119.075
C1	C3	C5	123.885	C1	C3	H7	119.075
C2	C1	C3	179.333	C2	C4	H8	110.640
C2	C4	H9	110.709	C2	C4	H10	111.370
C3	C5	H11	110.640	C3	C5	H12	110.709
C3	C5	H13	111.370	C4	C2	H6	117.040
C5	C3	H7	117.040	H8	C4	H9	107.233
H8	C4	H10	108.342	H9	C4	H10	108.410
H11	C5	H12	107.233	H11	C5	H13	108.342
H12	C5	H13	108.410

All results from a given calculation for C₅H₈ (2,3-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	-0.568
2	C	0.025
3	C	0.025
4	C	-0.465
5	C	-0.465
6	H	0.246
7	H	0.246
8	H	0.141
9	H	0.140
10	H	0.197
11	H	0.141
12	H	0.140
13	H	0.197

<r²>	145.374
(<r²>)^1/2	12.057

All results from a given calculation for C5H8 (2,3-Pentadiene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₈ (2,3-Pentadiene)