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	hartrees
Energy at 0K	-193.959603
Energy at 298.15K	-193.966953
Nuclear repulsion energy	152.541991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	3000	12.42
2	A	3259	2968	7.06
3	A	3217	2930	30.97
4	A	3164	2881	9.97
5	A	1615	1471	4.73
6	A	1576	1435	5.04
7	A	1556	1417	0.00
8	A	1509	1374	1.22
9	A	1239	1128	0.13
10	A	1175	1070	3.41
11	A	1147	1044	2.33
12	A	982	894	24.02
13	A	877	798	0.03
14	A	577	525	7.93
15	A	319	290	0.87
16	A	181	165	0.13
17	A	149	136	2.19
18	A	3293	2999	28.30
19	A	3259	2967	22.10
20	A	3218	2930	31.40
21	A	3162	2880	100.38
22	A	2207	2010	30.27
23	A	1586	1444	8.00
24	A	1576	1435	5.52
25	A	1510	1375	8.52
26	A	1408	1282	32.27
27	A	1181	1076	2.89
28	A	1146	1044	3.23
29	A	1020	929	10.55
30	A	778	709	16.60
31	A	610	556	17.18
32	A	245	223	1.52
33	A	164	149	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.411
C2	0.000	1.303	0.412
C3	0.000	-1.303	0.412
C4	-0.875	2.169	-0.460
C5	0.875	-2.169	-0.460
H6	0.677	1.811	1.090
H7	-0.677	-1.811	1.090
H8	-1.509	2.812	0.154
H9	-0.264	2.817	-1.091
H10	-1.513	1.563	-1.100
H11	1.509	-2.812	0.154
H12	0.264	-2.817	-1.091
H13	1.513	-1.563	-1.100

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3031	1.3031	2.4959	2.4959	2.0492	2.0492	3.2015	3.2036	2.6491	3.2015	3.2036	2.6491
C2	1.3031		2.6062	1.5087	3.6854	1.0845	3.2582	2.1494	2.1498	2.1550	4.3906	4.3939	3.5768
C3	1.3031	2.6062		3.6854	1.5087	3.2582	1.0845	4.3906	4.3939	3.5768	2.1494	2.1498	2.1550
C4	2.4959	1.5087	3.6854		4.6781	2.2227	4.2760	1.0917	1.0917	1.0880	5.5563	5.1536	4.4774
C5	2.4959	3.6854	1.5087	4.6781		4.2760	2.2227	5.5563	5.1536	4.4774	1.0917	1.0917	1.0880
H6	2.0492	1.0845	3.2582	2.2227	4.2760		3.8667	2.5799	2.5800	3.1074	4.7896	5.1332	4.1091
H7	2.0492	3.2582	1.0845	4.2760	2.2227	3.8667		4.7896	5.1332	4.1091	2.5799	2.5800	3.1074
H8	3.2015	2.1494	4.3906	1.0917	5.5563	2.5799	4.7896		1.7607	1.7696	6.3824	6.0317	5.4636
H9	3.2036	2.1498	4.3939	1.0917	5.1536	2.5800	5.1332	1.7607		1.7698	6.0317	5.6591	4.7276
H10	2.6491	2.1550	3.5768	1.0880	4.4774	3.1074	4.1091	1.7696	1.7698		5.4636	4.7276	4.3518
H11	3.2015	4.3906	2.1494	5.5563	1.0917	4.7896	2.5799	6.3824	6.0317	5.4636		1.7607	1.7696
H12	3.2036	4.3939	2.1498	5.1536	1.0917	5.1332	2.5800	6.0317	5.6591	4.7276	1.7607		1.7698
H13	2.6491	3.5768	2.1550	4.4774	1.0880	4.1091	3.1074	5.4636	4.7276	4.3518	1.7696	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.002	C1	C2	H6	117.954
C1	C3	C5	125.002	C1	C3	H7	117.954
C2	C1	C3	179.915	C2	C4	H8	110.473
C2	C4	H9	110.500	C2	C4	H10	111.143
C3	C5	H11	110.473	C3	C5	H12	110.500
C3	C5	H13	111.143	C4	C2	H6	117.044
C5	C3	H7	117.044	H8	C4	H9	107.491
H8	C4	H10	108.552	H9	C4	H10	108.575
H11	C5	H12	107.491	H11	C5	H13	108.552
H12	C5	H13	108.575

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

using model chemistry: HF/aug-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	-0.440
2	C	0.547
3	C	0.547
4	C	0.197
5	C	0.197
6	H	-0.382
7	H	-0.382
8	H	0.007
9	H	0.014
10	H	-0.163
11	H	0.007
12	H	0.014
13	H	-0.163

<r²>	171.780
(<r²>)^1/2	13.107

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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