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	hartrees
Energy at 0K	-194.113860
Energy at 298.15K	-194.120793
Nuclear repulsion energy	150.786209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3040	17.39
2	A	3031	3012	5.65
3	A	3000	2980	24.93
4	A	2960	2941	6.21
5	A	1531	1521	2.41
6	A	1519	1509	6.28
7	A	1436	1427	1.62
8	A	1401	1392	0.86
9	A	1154	1147	0.04
10	A	1083	1076	1.03
11	A	1064	1057	0.77
12	A	885	880	25.10
13	A	798	793	0.00
14	A	521	517	2.21
15	A	283	281	1.35
16	A	176	175	0.01
17	A	131	131	1.87
18	A	3060	3040	33.26
19	A	3030	3010	6.79
20	A	3000	2980	25.23
21	A	2959	2940	67.70
22	A	2007	1994	7.75
23	A	1523	1513	6.59
24	A	1518	1508	6.67
25	A	1412	1403	6.24
26	A	1321	1312	13.93
27	A	1083	1076	10.39
28	A	1058	1051	0.46
29	A	920	914	10.23
30	A	690	685	23.17
31	A	558	554	9.69
32	A	216	215	0.52
33	A	157	156	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.426
C2	0.000	1.316	0.422
C3	0.000	-1.316	0.422
C4	-0.893	2.183	-0.471
C5	0.893	-2.183	-0.471
H6	0.676	1.859	1.097
H7	-0.676	-1.859	1.097
H8	-1.540	2.835	0.144
H9	-0.278	2.837	-1.115
H10	-1.530	1.555	-1.111
H11	1.540	-2.835	0.144
H12	0.278	-2.837	-1.115
H13	1.530	-1.555	-1.111

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3164	1.3164	2.5233	2.5233	2.0891	2.0891	3.2380	3.2405	2.6685	3.2380	3.2405	2.6685
C2	1.3164		2.6328	1.5316	3.7203	1.0984	3.3163	2.1800	2.1802	2.1791	4.4360	4.4375	3.5967
C3	1.3164	2.6328		3.7203	1.5316	3.3163	1.0984	4.4360	4.4375	3.5967	2.1800	2.1802	2.1791
C4	2.5233	1.5316	3.7203		4.7171	2.2412	4.3412	1.1051	1.1051	1.1000	5.6100	5.1949	4.5005
C5	2.5233	3.7203	1.5316	4.7171		4.3412	2.2412	5.6100	5.1949	4.5005	1.1051	1.1051	1.1000
H6	2.0891	1.0984	3.3163	2.2412	4.3412		3.9569	2.6011	2.5995	3.1356	4.8669	5.2065	4.1546
H7	2.0891	3.3163	1.0984	4.3412	2.2412	3.9569		4.8669	5.2065	4.1546	2.6011	2.5995	3.1356
H8	3.2380	2.1800	4.4360	1.1051	5.6100	2.6011	4.8669		1.7828	1.7922	6.4514	6.0875	5.5017
H9	3.2405	2.1802	4.4375	1.1051	5.1949	2.5995	5.2065	1.7828		1.7924	6.0875	5.7012	4.7498
H10	2.6685	2.1791	3.5967	1.1000	4.5005	3.1356	4.1546	1.7922	1.7924		5.5017	4.7498	4.3637
H11	3.2380	4.4360	2.1800	5.6100	1.1051	4.8669	2.6011	6.4514	6.0875	5.5017		1.7828	1.7922
H12	3.2405	4.4375	2.1802	5.1949	1.1051	5.2065	2.5995	6.0875	5.7012	4.7498	1.7828		1.7924
H13	2.6685	3.5967	2.1791	4.5005	1.1000	4.1546	3.1356	5.5017	4.7498	4.3637	1.7922	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.572	C1	C2	H6	119.517
C1	C3	C5	124.572	C1	C3	H7	119.517
C2	C1	C3	179.681	C2	C4	H8	110.496
C2	C4	H9	110.509	C2	C4	H10	110.729
C3	C5	H11	110.496	C3	C5	H12	110.509
C3	C5	H13	110.729	C4	C2	H6	115.911
C5	C3	H7	115.911	H8	C4	H9	107.537
H8	C4	H10	108.735	H9	C4	H10	108.749
H11	C5	H12	107.537	H11	C5	H13	108.735
H12	C5	H13	108.749

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

using model chemistry: BLYP/3-21G*

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	0.219
2	C	-0.310
3	C	-0.310
4	C	-0.550
5	C	-0.550
6	H	0.183
7	H	0.183
8	H	0.189
9	H	0.189
10	H	0.190
11	H	0.189
12	H	0.189
13	H	0.190

<r²>	174.371
(<r²>)^1/2	13.205

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

using model chemistry: BLYP/3-21G*

States and conformations

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