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	hartrees
Energy at 0K	-195.228393
Energy at 298.15K	-195.235440
Nuclear repulsion energy	151.748191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3040	11.06
2	A	3125	3015	4.51
3	A	3100	2991	17.30
4	A	3034	2928	8.19
5	A	1502	1449	2.71
6	A	1451	1400	5.84
7	A	1430	1380	0.55
8	A	1380	1332	1.36
9	A	1163	1122	0.14
10	A	1081	1043	1.48
11	A	1040	1003	0.00
12	A	894	863	21.70
13	A	830	801	0.01
14	A	538	519	3.45
15	A	293	283	1.22
16	A	181	175	0.00
17	A	138	133	1.81
18	A	3151	3041	25.57
19	A	3123	3014	4.50
20	A	3100	2991	17.32
21	A	3033	2927	74.65
22	A	2087	2014	13.14
23	A	1459	1408	8.86
24	A	1450	1400	6.24
25	A	1379	1331	4.36
26	A	1289	1244	22.73
27	A	1100	1061	1.56
28	A	1036	1000	0.33
29	A	967	933	18.86
30	A	705	681	17.19
31	A	568	548	12.11
32	A	228	220	0.61
33	A	161	155	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.409
C2	0.000	1.313	0.410
C3	0.000	-1.313	0.410
C4	-0.870	2.181	-0.457
C5	0.870	-2.181	-0.457
H6	0.686	1.828	1.097
H7	-0.686	-1.828	1.097
H8	-1.509	2.836	0.160
H9	-0.257	2.841	-1.094
H10	-1.520	1.578	-1.107
H11	1.509	-2.836	0.160
H12	0.257	-2.841	-1.094
H13	1.520	-1.578	-1.107

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3132	1.3132	2.5030	2.5030	2.0695	2.0695	3.2224	3.2244	2.6649	3.2224	3.2244	2.6649
C2	1.3132		2.6263	1.5039	3.7037	1.0988	3.2873	2.1585	2.1590	2.1636	4.4224	4.4252	3.6017
C3	1.3132	2.6263		3.7037	1.5039	3.2873	1.0988	4.4224	4.4252	3.6017	2.1585	2.1590	2.1636
C4	2.5030	1.5039	3.7037		4.6965	2.2274	4.3030	1.1033	1.1033	1.0989	5.5871	5.1860	4.5022
C5	2.5030	3.7037	1.5039	4.6965		4.3030	2.2274	5.5871	5.1860	4.5022	1.1033	1.1033	1.0989
H6	2.0695	1.0988	3.2873	2.2274	4.3030		3.9042	2.5909	2.5915	3.1281	4.8278	5.1746	4.1416
H7	2.0695	3.2873	1.0988	4.3030	2.2274	3.9042		4.8278	5.1746	4.1416	2.5909	2.5915	3.1281
H8	3.2224	2.1585	4.4224	1.1033	5.5871	2.5909	4.8278		1.7716	1.7853	6.4255	6.0763	5.5017
H9	3.2244	2.1590	4.4252	1.1033	5.1860	2.5915	5.1746	1.7716		1.7855	6.0763	5.7046	4.7631
H10	2.6649	2.1636	3.6017	1.0989	4.5022	3.1281	4.1416	1.7853	1.7855		5.5017	4.7631	4.3826
H11	3.2224	4.4224	2.1585	5.5871	1.1033	4.8278	2.5909	6.4255	6.0763	5.5017		1.7716	1.7853
H12	3.2244	4.4252	2.1590	5.1860	1.1033	5.1746	2.5915	6.0763	5.7046	4.7631	1.7716		1.7855
H13	2.6649	3.6017	2.1636	4.5022	1.0989	4.1416	3.1281	5.5017	4.7631	4.3826	1.7853	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.237	C1	C2	H6	117.921
C1	C3	C5	125.237	C1	C3	H7	117.921
C2	C1	C3	179.982	C2	C4	H8	110.827
C2	C4	H9	110.866	C2	C4	H10	111.505
C3	C5	H11	110.827	C3	C5	H12	110.866
C3	C5	H13	111.505	C4	C2	H6	116.842
C5	C3	H7	116.842	H8	C4	H9	106.806
H8	C4	H10	108.329	H9	C4	H10	108.342
H11	C5	H12	106.806	H11	C5	H13	108.329
H12	C5	H13	108.342

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

using model chemistry: B3PW91/cc-pVDZ

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	0.214
2	C	-0.270
3	C	-0.270
4	C	-0.033
5	C	-0.033
6	H	0.042
7	H	0.042
8	H	0.056
9	H	0.056
10	H	0.042
11	H	0.056
12	H	0.056
13	H	0.042

<r²>	172.830
(<r²>)^1/2	13.146

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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