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	hartrees
Energy at 0K	-194.673663
Energy at 298.15K	-194.680647
HF Energy	-193.954957
Nuclear repulsion energy	152.231790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3035	10.60
2	A	3214	3019	1.95
3	A	3196	3002	16.28
4	A	3114	2925	9.17
5	A	1553	1459	4.36
6	A	1526	1433	5.59
7	A	1476	1387	0.35
8	A	1450	1362	2.05
9	A	1188	1116	0.04
10	A	1118	1050	1.79
11	A	1080	1014	0.65
12	A	910	854	27.32
13	A	844	793	0.00
14	A	534	502	6.12
15	A	291	273	0.95
16	A	156	146	0.36
17	A	135	127	2.21
18	A	3232	3036	31.75
19	A	3214	3019	1.11
20	A	3196	3002	16.35
21	A	3113	2924	60.35
22	A	2063	1937	6.11
23	A	1542	1448	9.81
24	A	1525	1433	6.06
25	A	1449	1361	4.82
26	A	1340	1259	18.47
27	A	1133	1064	2.14
28	A	1077	1011	2.04
29	A	990	930	9.90
30	A	707	664	21.10
31	A	570	535	14.14
32	A	212	199	1.78
33	A	143	134	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.417
C2	0.000	1.316	0.416
C3	0.000	-1.316	0.416
C4	-0.881	2.162	-0.463
C5	0.881	-2.162	-0.463
H6	0.675	1.834	1.091
H7	-0.675	-1.834	1.091
H8	-1.521	2.806	0.139
H9	-0.280	2.806	-1.106
H10	-1.511	1.538	-1.091
H11	1.521	-2.806	0.139
H12	0.280	-2.806	-1.106
H13	1.511	-1.538	-1.091

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3165	1.3165	2.4951	2.4951	2.0671	2.0671	3.2042	3.2049	2.6309	3.2042	3.2049	2.6309
C2	1.3165		2.6329	1.5046	3.6947	1.0857	3.2916	2.1473	2.1481	2.1457	4.4032	4.4034	3.5638
C3	1.3165	2.6329		3.6947	1.5046	3.2916	1.0857	4.4032	4.4034	3.5638	2.1473	2.1481	2.1457
C4	2.4951	1.5046	3.6947		4.6697	2.2234	4.2925	1.0901	1.0901	1.0874	5.5517	5.1426	4.4504
C5	2.4951	3.6947	1.5046	4.6697		4.2925	2.2234	5.5517	5.1426	4.4504	1.0901	1.0901	1.0874
H6	2.0671	1.0857	3.2916	2.2234	4.2925		3.9081	2.5838	2.5856	3.1031	4.8115	5.1487	4.1019
H7	2.0671	3.2916	1.0857	4.2925	2.2234	3.9081		4.8115	5.1487	4.1019	2.5838	2.5856	3.1031
H8	3.2042	2.1473	4.4032	1.0901	5.5517	2.5838	4.8115		1.7585	1.7675	6.3844	6.0246	5.4389
H9	3.2049	2.1481	4.4034	1.0901	5.1426	2.5856	5.1487	1.7585		1.7676	6.0246	5.6398	4.6986
H10	2.6309	2.1457	3.5638	1.0874	4.4504	3.1031	4.1019	1.7675	1.7676		5.4389	4.6986	4.3120
H11	3.2042	4.4032	2.1473	5.5517	1.0901	4.8115	2.5838	6.3844	6.0246	5.4389		1.7585	1.7675
H12	3.2049	4.4034	2.1481	5.1426	1.0901	5.1487	2.5856	6.0246	5.6398	4.6986	1.7585		1.7676
H13	2.6309	3.5638	2.1457	4.4504	1.0874	4.1019	3.1031	5.4389	4.6986	4.3120	1.7675	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.231	C1	C2	H6	118.429
C1	C3	C5	124.231	C1	C3	H7	118.429
C2	C1	C3	179.941	C2	C4	H8	110.681
C2	C4	H9	110.750	C2	C4	H10	110.720
C3	C5	H11	110.681	C3	C5	H12	110.750
C3	C5	H13	110.720	C4	C2	H6	117.340
C5	C3	H7	117.340	H8	C4	H9	107.530
H8	C4	H10	108.523	H9	C4	H10	108.536
H11	C5	H12	107.530	H11	C5	H13	108.523
H12	C5	H13	108.536

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H8 (2,3-Pentadiene)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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