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	hartrees
Energy at 0K	-195.364796
Energy at 298.15K	-195.371872
Nuclear repulsion energy	152.516238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3008	15.20
2	A	3094	2992	0.29
3	A	3056	2955	18.65
4	A	3013	2914	7.44
5	A	1514	1464	4.21
6	A	1486	1437	5.64
7	A	1447	1399	0.00
8	A	1409	1362	2.23
9	A	1166	1127	0.00
10	A	1092	1056	2.03
11	A	1061	1026	0.43
12	A	906	876	22.65
13	A	824	797	0.05
14	A	542	524	5.78
15	A	297	287	0.90
16	A	178	172	0.01
17	A	138	134	2.24
18	A	3111	3008	33.83
19	A	3093	2991	0.26
20	A	3056	2956	18.35
21	A	3012	2913	73.43
22	A	2051	1984	16.77
23	A	1495	1446	10.96
24	A	1485	1436	6.01
25	A	1405	1359	5.53
26	A	1315	1272	22.65
27	A	1097	1061	2.37
28	A	1058	1023	1.33
29	A	959	927	15.02
30	A	717	693	16.04
31	A	573	554	14.67
32	A	227	220	1.09
33	A	161	156	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.411
C2	0.000	1.303	0.410
C3	0.000	-1.303	0.410
C4	-0.873	2.171	-0.458
C5	0.873	-2.171	-0.458
H6	0.677	1.818	1.088
H7	-0.677	-1.818	1.088
H8	-1.506	2.818	0.154
H9	-0.266	2.824	-1.090
H10	-1.515	1.571	-1.101
H11	1.506	-2.818	0.154
H12	0.266	-2.824	-1.090
H13	1.515	-1.571	-1.101

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3030	1.3030	2.4958	2.4958	2.0549	2.0549	3.2055	3.2089	2.6553	3.2055	3.2089	2.6553
C2	1.3030		2.6060	1.5060	3.6854	1.0878	3.2650	2.1517	2.1525	2.1564	4.3949	4.3989	3.5833
C3	1.3030	2.6060		3.6854	1.5060	3.2650	1.0878	4.3949	4.3989	3.5833	2.1517	2.1525	2.1564
C4	2.4958	1.5060	3.6854		4.6791	2.2171	4.2825	1.0928	1.0928	1.0886	5.5604	5.1614	4.4851
C5	2.4958	3.6854	1.5060	4.6791		4.2825	2.2171	5.5604	5.1614	4.4851	1.0928	1.0928	1.0886
H6	2.0549	1.0878	3.2650	2.2171	4.2825		3.8808	2.5769	2.5771	3.1075	4.8014	5.1439	4.1209
H7	2.0549	3.2650	1.0878	4.2825	2.2171	3.8808		4.8014	5.1439	4.1209	2.5769	2.5771	3.1075
H8	3.2055	2.1517	4.3949	1.0928	5.5604	2.5769	4.8014		1.7566	1.7685	6.3903	6.0425	5.4741
H9	3.2089	2.1525	4.3989	1.0928	5.1614	2.5771	5.1439	1.7566		1.7688	6.0425	5.6724	4.7420
H10	2.6553	2.1564	3.5833	1.0886	4.4851	3.1075	4.1209	1.7685	1.7688		5.4741	4.7420	4.3651
H11	3.2055	4.3949	2.1517	5.5604	1.0928	4.8014	2.5769	6.3903	6.0425	5.4741		1.7566	1.7685
H12	3.2089	4.3989	2.1525	5.1614	1.0928	5.1439	2.5771	6.0425	5.6724	4.7420	1.7566		1.7688
H13	2.6553	3.5833	2.1564	4.4851	1.0886	4.1209	3.1075	5.4741	4.7420	4.3651	1.7685	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.213	C1	C2	H6	118.246
C1	C3	C5	125.213	C1	C3	H7	118.246
C2	C1	C3	179.911	C2	C4	H8	110.769
C2	C4	H9	110.842	C2	C4	H10	111.412
C3	C5	H11	110.769	C3	C5	H12	110.842
C3	C5	H13	111.412	C4	C2	H6	116.540
C5	C3	H7	116.540	H8	C4	H9	106.973
H8	C4	H10	108.329	H9	C4	H10	108.362
H11	C5	H12	106.973	H11	C5	H13	108.329
H12	C5	H13	108.362

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.677
2	C	-0.423
3	C	-0.423
4	C	-0.492
5	C	-0.492
6	H	0.137
7	H	0.137
8	H	0.150
9	H	0.152
10	H	0.138
11	H	0.150
12	H	0.152
13	H	0.138

	x	y	z
x	7.769	-1.224	0.000
y	-1.224	14.850	0.000
z	0.000	0.000	7.634

<r²>	171.924
(<r²>)^1/2	13.112

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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