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	hartrees
Energy at 0K	-195.190136
Energy at 298.15K	-195.197066
Nuclear repulsion energy	150.864522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3035	18.82
2	A	3032	3008	8.22
3	A	3000	2977	28.50
4	A	2955	2932	8.10
5	A	1485	1474	2.23
6	A	1461	1450	3.73
7	A	1414	1403	0.02
8	A	1378	1367	0.32
9	A	1139	1130	0.01
10	A	1064	1056	1.26
11	A	1028	1020	0.01
12	A	872	866	17.19
13	A	803	797	0.00
14	A	530	525	2.26
15	A	284	282	1.23
16	A	175	174	0.00
17	A	136	135	1.27
18	A	3059	3035	40.62
19	A	3030	3007	10.36
20	A	3000	2977	28.23
21	A	2953	2931	86.00
22	A	2006	1991	7.49
23	A	1469	1458	4.41
24	A	1461	1450	4.00
25	A	1374	1363	9.32
26	A	1288	1278	24.64
27	A	1067	1059	3.06
28	A	1024	1016	0.19
29	A	933	926	13.11
30	A	682	677	14.16
31	A	561	557	9.95
32	A	224	223	0.45
33	A	158	157	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.414
C2	0.000	1.319	0.415
C3	0.000	-1.319	0.415
C4	-0.879	2.196	-0.462
C5	0.879	-2.196	-0.462
H6	0.683	1.844	1.097
H7	-0.683	-1.844	1.097
H8	-1.520	2.852	0.154
H9	-0.266	2.857	-1.100
H10	-1.527	1.592	-1.112
H11	1.520	-2.852	0.154
H12	0.266	-2.857	-1.100
H13	1.527	-1.592	-1.112

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3187	1.3187	2.5228	2.5228	2.0819	2.0819	3.2421	3.2442	2.6830	3.2421	3.2442	2.6830
C2	1.3187		2.6374	1.5206	3.7280	1.0993	3.3070	2.1746	2.1751	2.1773	4.4466	4.4499	3.6248
C3	1.3187	2.6374		3.7280	1.5206	3.3070	1.0993	4.4466	4.4499	3.6248	2.1746	2.1751	2.1773
C4	2.5228	1.5206	3.7280		4.7316	2.2352	4.3354	1.1043	1.1042	1.0994	5.6231	5.2206	4.5352
C5	2.5228	3.7280	1.5206	4.7316		4.3354	2.2352	5.6231	5.2206	4.5352	1.1043	1.1042	1.0994
H6	2.0819	1.0993	3.3070	2.2352	4.3354		3.9332	2.5999	2.5988	3.1359	4.8623	5.2060	4.1718
H7	2.0819	3.3070	1.0993	4.3354	2.2352	3.9332		4.8623	5.2060	4.1718	2.5999	2.5988	3.1359
H8	3.2421	2.1746	4.4466	1.1043	5.6231	2.5999	4.8623		1.7732	1.7862	6.4632	6.1116	5.5352
H9	3.2442	2.1751	4.4499	1.1042	5.2206	2.5988	5.2060	1.7732		1.7866	6.1116	5.7388	4.7970
H10	2.6830	2.1773	3.6248	1.0994	4.5352	3.1359	4.1718	1.7862	1.7866		5.5352	4.7970	4.4127
H11	3.2421	4.4466	2.1746	5.6231	1.1043	4.8623	2.5999	6.4632	6.1116	5.5352		1.7732	1.7862
H12	3.2442	4.4499	2.1751	5.2206	1.1042	5.2060	2.5988	6.1116	5.7388	4.7970	1.7732		1.7866
H13	2.6830	3.6248	2.1773	4.5352	1.0994	4.1718	3.1359	5.5352	4.7970	4.4127	1.7862	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.229	C1	C2	H6	118.576
C1	C3	C5	125.229	C1	C3	H7	118.576
C2	C1	C3	179.931	C2	C4	H8	110.887
C2	C4	H9	110.932	C2	C4	H10	111.402
C3	C5	H11	110.887	C3	C5	H12	110.932
C3	C5	H13	111.402	C4	C2	H6	116.194
C5	C3	H7	116.194	H8	C4	H9	106.813
H8	C4	H10	108.303	H9	C4	H10	108.339
H11	C5	H12	106.813	H11	C5	H13	108.303
H12	C5	H13	108.339

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

using model chemistry: BLYP/6-31G**

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	0.315
2	C	-0.256
3	C	-0.256
4	C	-0.295
5	C	-0.295
6	H	0.085
7	H	0.085
8	H	0.104
9	H	0.104
10	H	0.101
11	H	0.104
12	H	0.104
13	H	0.101

<r²>	174.922
(<r²>)^1/2	13.226

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

using model chemistry: BLYP/6-31G**

States and conformations

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