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	hartrees
Energy at 0K	-195.161457
Energy at 298.15K	-195.168347
HF Energy	-195.161457
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3026	45.14
2	A	3086	3026	23.60
3	A	3060	3000	9.38
4	A	3058	2999	12.40
5	A	3029	2970	31.51
6	A	3029	2970	30.68
7	A	2976	2918	10.31
8	A	2975	2917	96.78
9	A	2032	1992	7.81
10	A	1509	1479	2.52
11	A	1493	1464	5.39
12	A	1484	1455	4.47
13	A	1484	1455	4.82
14	A	1434	1406	0.03
15	A	1401	1374	0.74
16	A	1397	1370	8.19
17	A	1305	1280	23.67
18	A	1155	1132	0.05
19	A	1087	1065	3.52
20	A	1081	1060	1.09
21	A	1043	1022	0.02
22	A	1037	1017	0.24
23	A	949	931	14.06
24	A	877	860	19.74
25	A	816	800	0.01
26	A	683	670	16.91
27	A	564	553	9.76
28	A	533	523	2.44
29	A	282	277	1.30
30	A	220	215	0.53
31	A	164	161	0.01
32	A	147	144	1.11
33	A	131	128	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.425	0.000
C2	1.256	0.417	0.393
C3	-1.256	0.417	-0.393
C4	2.338	-0.466	-0.189
C5	-2.338	-0.466	0.189
H6	1.561	1.094	1.200
H7	-1.561	1.094	-1.200
H8	3.160	0.142	-0.603
H9	2.777	-1.113	0.589
H10	1.942	-1.105	-0.988
H11	-3.160	0.141	0.603
H12	-2.777	-1.113	-0.589
H13	-1.942	-1.105	0.988

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3157	1.3157	2.5095	2.5094	2.0797	2.0797	3.2291	3.2288	2.6625	3.2291	3.2288	2.6622
C2	1.3157		2.6314	1.5133	3.7063	1.0969	3.3062	2.1664	2.1664	2.1667	4.4287	4.4235	3.5905
C3	1.3157	2.6314		3.7064	1.5133	3.3064	1.0969	4.4287	4.4235	3.5908	2.1665	2.1664	2.1666
C4	2.5095	1.5133	3.7064		4.6918	2.2283	4.3200	1.1023	1.1024	1.0975	5.5877	5.1718	4.4845
C5	2.5094	3.7063	1.5133	4.6918		4.3202	2.2285	5.5876	5.1717	4.4848	1.1023	1.1024	1.0976
H6	2.0797	1.0969	3.3064	2.2283	4.3202		3.9385	2.5907	2.5925	3.1254	4.8530	5.1859	4.1414
H7	2.0797	3.3062	1.0969	4.3200	2.2285	3.9385		4.8528	5.1857	4.1414	2.5914	2.5927	3.1254
H8	3.2291	2.1664	4.4287	1.1023	5.5876	2.5907	4.8528		1.7718	1.7845	6.4332	6.0679	5.4870
H9	3.2288	2.1664	4.4235	1.1024	5.1717	2.5925	5.1857	1.7718		1.7846	6.0678	5.6780	4.7358
H10	2.6625	2.1667	3.5908	1.0975	4.4848	3.1254	4.1414	1.7845	1.7846		5.4874	4.7361	4.3575
H11	3.2291	4.4287	2.1665	5.5877	1.1023	4.8530	2.5914	6.4332	6.0678	5.4874		1.7717	1.7845
H12	3.2288	4.4235	2.1664	5.1718	1.1024	5.1859	2.5927	6.0679	5.6780	4.7361	1.7717		1.7845
H13	2.6622	3.5905	2.1666	4.4845	1.0976	4.1414	3.1254	5.4870	4.7358	4.3575	1.7845	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	134.074	C1	C2	H6	109.285
C1	C3	C5	134.074	C1	C3	H7	109.285
C2	C1	C3	167.752	C2	C4	H8	109.914
C2	C4	H9	110.151	C2	C4	H10	110.901
C3	C5	H11	109.914	C3	C5	H12	110.151
C3	C5	H13	110.901	C4	C2	H6	82.644
C5	C3	H7	82.644	H8	C4	H9	109.287
H8	C4	H10	108.583	H9	C4	H10	107.955
H11	C5	H12	109.287	H11	C5	H13	108.583
H12	C5	H13	107.955

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

using model chemistry: B97D3/6-31G*

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	0.307
2	C	-0.311
3	C	-0.311
4	C	-0.477
5	C	-0.477
6	H	0.151
7	H	0.151
8	H	0.160
9	H	0.160
10	H	0.164
11	H	0.160
12	H	0.160
13	H	0.164

	x	y	z
x	13.546	0.000	1.301
y	0.000	5.813	0.000
z	1.301	0.000	5.986

<r²>	172.908
(<r²>)^1/2	13.149

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

using model chemistry: B97D3/6-31G*

States and conformations

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