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	hartrees
Energy at 0K	-195.201052
Energy at 298.15K	-195.207963
Nuclear repulsion energy	150.623387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3033	20.39
2	A	3030	3014	3.54
3	A	2995	2979	23.55
4	A	2950	2934	9.25
5	A	1474	1466	4.42
6	A	1451	1443	6.25
7	A	1403	1395	0.01
8	A	1370	1363	1.51
9	A	1134	1128	0.06
10	A	1059	1054	1.97
11	A	1024	1019	0.08
12	A	866	862	24.26
13	A	798	794	0.07
14	A	523	520	5.50
15	A	286	284	1.00
16	A	173	172	0.01
17	A	136	135	2.64
18	A	3050	3034	42.74
19	A	3028	3012	5.54
20	A	2995	2979	23.05
21	A	2949	2933	91.14
22	A	1986	1975	10.05
23	A	1459	1451	10.58
24	A	1450	1443	6.49
25	A	1366	1359	5.42
26	A	1280	1273	23.37
27	A	1062	1057	2.60
28	A	1020	1015	0.76
29	A	928	923	15.03
30	A	682	679	17.87
31	A	557	554	15.32
32	A	221	220	1.14
33	A	157	156	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.409
C2	0.000	1.321	0.413
C3	0.000	-1.321	0.413
C4	-0.879	2.206	-0.460
C5	0.879	-2.206	-0.460
H6	0.685	1.841	1.098
H7	-0.685	-1.841	1.098
H8	-1.516	2.860	0.162
H9	-0.262	2.867	-1.095
H10	-1.531	1.607	-1.113
H11	1.516	-2.860	0.162
H12	0.262	-2.867	-1.095
H13	1.531	-1.607	-1.113

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3213	1.3213	2.5288	2.5288	2.0819	2.0819	3.2461	3.2481	2.6906	3.2461	3.2481	2.6906
C2	1.3213		2.6425	1.5224	3.7387	1.0995	3.3076	2.1743	2.1754	2.1799	4.4544	4.4591	3.6390
C3	1.3213	2.6425		3.7387	1.5224	3.3076	1.0995	4.4544	4.4591	3.6390	2.1743	2.1754	2.1799
C4	2.5288	1.5224	3.7387		4.7495	2.2375	4.3415	1.1046	1.1045	1.1002	5.6378	5.2384	4.5571
C5	2.5288	3.7387	1.5224	4.7495		4.3415	2.2375	5.6378	5.2384	4.5571	1.1046	1.1045	1.1002
H6	2.0819	1.0995	3.3076	2.2375	4.3415		3.9290	2.5993	2.6000	3.1387	4.8650	5.2112	4.1823
H7	2.0819	3.3076	1.0995	4.3415	2.2375	3.9290		4.8650	5.2112	4.1823	2.5993	2.6000	3.1387
H8	3.2461	2.1743	4.4544	1.1046	5.6378	2.5993	4.8650		1.7755	1.7878	6.4734	6.1267	5.5545
H9	3.2481	2.1754	4.4591	1.1045	5.2384	2.6000	5.2112	1.7755		1.7882	6.1267	5.7576	4.8192
H10	2.6906	2.1799	3.6390	1.1002	4.5571	3.1387	4.1823	1.7878	1.7882		5.5545	4.8192	4.4377
H11	3.2461	4.4544	2.1743	5.6378	1.1046	4.8650	2.5993	6.4734	6.1267	5.5545		1.7755	1.7878
H12	3.2481	4.4591	2.1754	5.2384	1.1045	5.2112	2.6000	6.1267	5.7576	4.8192	1.7755		1.7882
H13	2.6906	3.6390	2.1799	4.5571	1.1002	4.1823	3.1387	5.5545	4.8192	4.4377	1.7878	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.420	C1	C2	H6	118.351
C1	C3	C5	125.420	C1	C3	H7	118.351
C2	C1	C3	179.654	C2	C4	H8	110.719
C2	C4	H9	110.809	C2	C4	H10	111.427
C3	C5	H11	110.719	C3	C5	H12	110.809
C3	C5	H13	111.427	C4	C2	H6	116.230
C5	C3	H7	116.230	H8	C4	H9	106.970
H8	C4	H10	108.361	H9	C4	H10	108.403
H11	C5	H12	106.970	H11	C5	H13	108.361
H12	C5	H13	108.403

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.969
2	C	-0.422
3	C	-0.422
4	C	-0.667
5	C	-0.667
6	H	0.138
7	H	0.138
8	H	0.156
9	H	0.156
10	H	0.154
11	H	0.156
12	H	0.156
13	H	0.154

<r²>	176.441
(<r²>)^1/2	13.283

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

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

States and conformations

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