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	hartrees
Energy at 0K	-195.277036
Energy at 298.15K	-195.284115
Nuclear repulsion energy	152.611927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3011	18.76
2	A	3135	2992	3.39
3	A	3104	2962	25.45
4	A	3049	2910	8.46
5	A	1536	1466	3.91
6	A	1505	1436	8.01
7	A	1466	1399	0.22
8	A	1421	1356	3.61
9	A	1179	1125	0.11
10	A	1104	1054	1.44
11	A	1067	1018	0.06
12	A	909	867	25.76
13	A	837	798	0.00
14	A	546	521	4.47
15	A	296	283	1.11
16	A	179	171	0.01
17	A	139	132	2.07
18	A	3155	3011	43.35
19	A	3133	2990	3.21
20	A	3104	2963	25.09
21	A	3048	2909	80.96
22	A	2091	1996	13.56
23	A	1513	1444	11.30
24	A	1504	1435	8.51
25	A	1419	1354	3.86
26	A	1322	1262	21.56
27	A	1115	1064	2.26
28	A	1064	1015	0.65
29	A	977	932	16.12
30	A	712	680	19.33
31	A	576	550	14.10
32	A	228	218	0.94
33	A	160	153	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.410
C2	0.000	1.304	0.410
C3	0.000	-1.304	0.410
C4	-0.869	2.168	-0.457
C5	0.869	-2.168	-0.457
H6	0.680	1.818	1.089
H7	-0.680	-1.818	1.089
H8	-1.507	2.815	0.153
H9	-0.263	2.822	-1.090
H10	-1.511	1.568	-1.101
H11	1.507	-2.815	0.153
H12	0.263	-2.822	-1.090
H13	1.511	-1.568	-1.101

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3040	1.3040	2.4912	2.4912	2.0562	2.0562	3.2037	3.2068	2.6504	3.2037	3.2068	2.6504
C2	1.3040		2.6080	1.5010	3.6824	1.0897	3.2664	2.1497	2.1503	2.1533	4.3939	4.3982	3.5795
C3	1.3040	2.6080		3.6824	1.5010	3.2664	1.0897	4.3939	4.3982	3.5795	2.1497	2.1503	2.1533
C4	2.4912	1.5010	3.6824		4.6713	2.2162	4.2792	1.0940	1.0940	1.0898	5.5543	5.1560	4.4761
C5	2.4912	3.6824	1.5010	4.6713		4.2792	2.2162	5.5543	5.1560	4.4761	1.0940	1.0940	1.0898
H6	2.0562	1.0897	3.2664	2.2162	4.2792		3.8814	2.5792	2.5781	3.1081	4.7988	5.1432	4.1172
H7	2.0562	3.2664	1.0897	4.2792	2.2162	3.8814		4.7988	5.1432	4.1172	2.5792	2.5781	3.1081
H8	3.2037	2.1497	4.3939	1.0940	5.5543	2.5792	4.7988		1.7580	1.7692	6.3866	6.0382	5.4673
H9	3.2068	2.1503	4.3982	1.0940	5.1560	2.5781	5.1432	1.7580		1.7695	6.0382	5.6688	4.7348
H10	2.6504	2.1533	3.5795	1.0898	4.4761	3.1081	4.1172	1.7692	1.7695		5.4673	4.7348	4.3546
H11	3.2037	4.3939	2.1497	5.5543	1.0940	4.7988	2.5792	6.3866	6.0382	5.4673		1.7580	1.7692
H12	3.2068	4.3982	2.1503	5.1560	1.0940	5.1432	2.5781	6.0382	5.6688	4.7348	1.7580		1.7695
H13	2.6504	3.5795	2.1533	4.4761	1.0898	4.1172	3.1081	5.4673	4.7348	4.3546	1.7692	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.138	C1	C2	H6	118.132
C1	C3	C5	125.138	C1	C3	H7	118.132
C2	C1	C3	179.992	C2	C4	H8	110.896
C2	C4	H9	110.946	C2	C4	H10	111.442
C3	C5	H11	110.896	C3	C5	H12	110.946
C3	C5	H13	111.442	C4	C2	H6	116.730
C5	C3	H7	116.730	H8	C4	H9	106.928
H8	C4	H10	108.212	H9	C4	H10	108.248
H11	C5	H12	106.928	H11	C5	H13	108.212
H12	C5	H13	108.248

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

using model chemistry: mPW1PW91/6-311G*

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	0.148
2	C	-0.314
3	C	-0.314
4	C	-0.675
5	C	-0.675
6	H	0.219
7	H	0.219
8	H	0.231
9	H	0.230
10	H	0.235
11	H	0.231
12	H	0.230
13	H	0.235

<r²>	171.269
(<r²>)^1/2	13.087

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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