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	hartrees
Energy at 0K	-193.308912
Energy at 298.15K	-193.315901
HF Energy	-192.860277
Nuclear repulsion energy	151.176929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3027	14.62
2	A	3157	3014	0.36
3	A	3140	2997	19.40
4	A	3078	2938	6.40
5	A	1604	1531	1.96
6	A	1590	1518	5.68
7	A	1498	1430	2.93
8	A	1464	1397	0.38
9	A	1198	1143	0.04
10	A	1134	1083	0.80
11	A	1124	1073	0.57
12	A	953	910	26.84
13	A	822	784	0.00
14	A	533	508	2.87
15	A	295	281	1.19
16	A	149	142	0.08
17	A	130	124	1.65
18	A	3173	3028	30.90
19	A	3157	3013	1.75
20	A	3140	2997	19.35
21	A	3078	2938	41.12
22	A	2040	1947	4.89
23	A	1599	1526	5.52
24	A	1589	1517	6.01
25	A	1484	1416	5.76
26	A	1387	1324	9.88
27	A	1135	1083	8.88
28	A	1123	1072	3.38
29	A	956	913	4.44
30	A	742	708	24.25
31	A	577	551	9.78
32	A	198	189	1.01
33	A	139	133	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.426
C2	0.000	1.318	0.423
C3	0.000	-1.318	0.423
C4	-0.894	2.176	-0.471
C5	0.894	-2.176	-0.471
H6	0.670	1.857	1.093
H7	-0.670	-1.857	1.093
H8	-1.542	2.818	0.137
H9	-0.286	2.819	-1.119
H10	-1.522	1.537	-1.099
H11	1.542	-2.818	0.137
H12	0.286	-2.819	-1.119
H13	1.522	-1.537	-1.099

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3176	1.3176	2.5183	2.5183	2.0838	2.0838	3.2256	3.2274	2.6468	3.2256	3.2274	2.6468
C2	1.3176		2.6352	1.5289	3.7159	1.0901	3.3130	2.1707	2.1712	2.1639	4.4234	4.4241	3.5754
C3	1.3176	2.6352		3.7159	1.5289	3.3130	1.0901	4.4234	4.4241	3.5754	2.1707	2.1712	2.1639
C4	2.5183	1.5289	3.7159		4.7060	2.2349	4.3321	1.0963	1.0962	1.0942	5.5905	5.1740	4.4748
C5	2.5183	3.7159	1.5289	4.7060		4.3321	2.2349	5.5905	5.1740	4.4748	1.0963	1.0962	1.0942
H6	2.0838	1.0901	3.3130	2.2349	4.3321		3.9483	2.5939	2.5945	3.1164	4.8514	5.1872	4.1295
H7	2.0838	3.3130	1.0901	4.3321	2.2349	3.9483		4.8514	5.1872	4.1295	2.5939	2.5945	3.1164
H8	3.2256	2.1707	4.4234	1.0963	5.5905	2.5939	4.8514		1.7757	1.7806	6.4253	6.0584	5.4670
H9	3.2274	2.1712	4.4241	1.0962	5.1740	2.5945	5.1872	1.7757		1.7810	6.0584	5.6675	4.7169
H10	2.6468	2.1639	3.5754	1.0942	4.4748	3.1164	4.1295	1.7806	1.7810		5.4670	4.7169	4.3267
H11	3.2256	4.4234	2.1707	5.5905	1.0963	4.8514	2.5939	6.4253	6.0584	5.4670		1.7757	1.7806
H12	3.2274	4.4241	2.1712	5.1740	1.0962	5.1872	2.5945	6.0584	5.6675	4.7169	1.7757		1.7810
H13	2.6468	3.5754	2.1639	4.4748	1.0942	4.1295	3.1164	5.4670	4.7169	4.3267	1.7806	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.263	C1	C2	H6	119.582
C1	C3	C5	124.263	C1	C3	H7	119.582
C2	C1	C3	179.758	C2	C4	H8	110.475
C2	C4	H9	110.522	C2	C4	H10	110.066
C3	C5	H11	110.475	C3	C5	H12	110.522
C3	C5	H13	110.066	C4	C2	H6	116.155
C5	C3	H7	116.155	H8	C4	H9	108.171
H8	C4	H10	108.758	H9	C4	H10	108.794
H11	C5	H12	108.171	H11	C5	H13	108.758
H12	C5	H13	108.794

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

using model chemistry: MP2/3-21G

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	ESP
1	C	0.124	-0.167
2	C	-0.288	-0.067
3	C	-0.288	-0.057
4	C	-0.565	-0.156
5	C	-0.565	-0.192
6	H	0.203	0.107
7	H	0.203	0.106
8	H	0.195	0.054
9	H	0.195	0.064
10	H	0.198	0.081
11	H	0.195	0.066
12	H	0.195	0.072
13	H	0.198	0.088

	x	y	z	Total
	0.000	0.000	-0.203	0.203
CHELPG
AIM
ESP	-0.001	0.003	-0.235	0.235

	x	y	z
x	5.146	-0.782	0.000
y	-0.782	11.697	0.000
z	0.000	0.000	5.066

<r²>	173.945
(<r²>)^1/2	13.189

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

using model chemistry: MP2/3-21G

States and conformations

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