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	hartrees
Energy at 0K	-195.235684
Energy at 298.15K	-195.242757
Nuclear repulsion energy	152.417017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3025	13.24
2	A	3125	3005	3.56
3	A	3092	2973	18.87
4	A	3033	2916	7.40
5	A	1513	1454	2.54
6	A	1477	1420	4.77
7	A	1446	1390	0.27
8	A	1395	1341	1.47
9	A	1169	1124	0.03
10	A	1088	1046	1.49
11	A	1051	1011	0.03
12	A	907	872	18.66
13	A	829	797	0.00
14	A	546	525	3.20
15	A	294	283	1.20
16	A	183	176	0.00
17	A	139	134	1.39
18	A	3147	3025	28.78
19	A	3124	3003	2.94
20	A	3092	2973	18.95
21	A	3032	2915	67.84
22	A	2088	2008	11.75
23	A	1485	1428	6.58
24	A	1476	1419	5.16
25	A	1392	1338	5.71
26	A	1304	1254	22.73
27	A	1100	1057	2.05
28	A	1049	1008	0.42
29	A	966	929	16.26
30	A	711	684	14.81
31	A	573	551	11.43
32	A	230	221	0.52
33	A	163	157	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.412
C2	0.000	1.305	0.411
C3	0.000	-1.305	0.411
C4	-0.872	2.168	-0.458
C5	0.872	-2.168	-0.458
H6	0.678	1.824	1.091
H7	-0.678	-1.824	1.091
H8	-1.510	2.819	0.152
H9	-0.265	2.824	-1.094
H10	-1.515	1.564	-1.102
H11	1.510	-2.819	0.152
H12	0.265	-2.824	-1.094
H13	1.515	-1.564	-1.102

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3047	1.3047	2.4938	2.4938	2.0606	2.0606	3.2084	3.2110	2.6514	3.2084	3.2110	2.6514
C2	1.3047		2.6094	1.5040	3.6848	1.0911	3.2722	2.1540	2.1546	2.1564	4.3991	4.4022	3.5791
C3	1.3047	2.6094		3.6848	1.5040	3.2722	1.0911	4.3991	4.4022	3.5791	2.1540	2.1546	2.1564
C4	2.4938	1.5040	3.6848		4.6743	2.2181	4.2862	1.0967	1.0967	1.0922	5.5607	5.1593	4.4764
C5	2.4938	3.6848	1.5040	4.6743		4.2862	2.2181	5.5607	5.1593	4.4764	1.0967	1.0967	1.0922
H6	2.0606	1.0911	3.2722	2.2181	4.2862		3.8910	2.5801	2.5806	3.1115	4.8090	5.1518	4.1207
H7	2.0606	3.2722	1.0911	4.2862	2.2181	3.8910		4.8090	5.1518	4.1207	2.5801	2.5806	3.1115
H8	3.2084	2.1540	4.3991	1.0967	5.5607	2.5801	4.8090		1.7616	1.7748	6.3959	6.0452	5.4707
H9	3.2110	2.1546	4.4022	1.0967	5.1593	2.5806	5.1518	1.7616		1.7751	6.0452	5.6726	4.7345
H10	2.6514	2.1564	3.5791	1.0922	4.4764	3.1115	4.1207	1.7748	1.7751		5.4707	4.7345	4.3537
H11	3.2084	4.3991	2.1540	5.5607	1.0967	4.8090	2.5801	6.3959	6.0452	5.4707		1.7616	1.7748
H12	3.2110	4.4022	2.1546	5.1593	1.0967	5.1518	2.5806	6.0452	5.6726	4.7345	1.7616		1.7751
H13	2.6514	3.5791	2.1564	4.4764	1.0922	4.1207	3.1115	5.4707	4.7345	4.3537	1.7748	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.066	C1	C2	H6	118.379
C1	C3	C5	125.066	C1	C3	H7	118.379
C2	C1	C3	179.948	C2	C4	H8	110.863
C2	C4	H9	110.909	C2	C4	H10	111.333
C3	C5	H11	110.863	C3	C5	H12	110.909
C3	C5	H13	111.333	C4	C2	H6	116.555
C5	C3	H7	116.555	H8	C4	H9	106.858
H8	C4	H10	108.347	H9	C4	H10	108.372
H11	C5	H12	106.858	H11	C5	H13	108.347
H12	C5	H13	108.372

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.385
2	C	-0.306
3	C	-0.306
4	C	-0.471
5	C	-0.471
6	H	0.135
7	H	0.135
8	H	0.150
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.150

	x	y	z
x	6.221	-1.101	0.000
y	-1.101	13.507	0.000
z	0.000	0.000	6.110

<r²>	171.180
(<r²>)^1/2	13.084

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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