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	hartrees
Energy at 0K	-195.292723
Energy at 298.15K	-195.299634
HF Energy	-195.292723
Nuclear repulsion energy	152.930689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3022	18.65
2	A	3159	3022	22.18
3	A	3144	3007	0.84
4	A	3142	3006	4.24
5	A	3109	2974	17.96
6	A	3109	2974	16.85
7	A	3052	2919	9.73
8	A	3051	2918	67.68
9	A	2089	1999	23.56
10	A	1523	1457	3.56
11	A	1497	1432	13.46
12	A	1485	1420	6.82
13	A	1483	1418	4.26
14	A	1459	1395	0.11
15	A	1409	1348	2.84
16	A	1408	1347	4.37
17	A	1322	1264	21.05
18	A	1173	1123	0.00
19	A	1107	1059	2.32
20	A	1100	1052	2.07
21	A	1062	1016	0.58
22	A	1061	1015	1.72
23	A	968	926	16.22
24	A	912	872	24.12
25	A	833	797	0.02
26	A	719	687	16.36
27	A	578	553	15.77
28	A	552	528	6.36
29	A	294	281	0.93
30	A	216	207	1.66
31	A	145	139	1.15
32	A	122	117	1.04
33	A	104	99	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.226
C2	0.000	1.302	0.364
C3	0.000	-1.302	0.364
C4	0.691	2.466	-0.386
C5	-0.691	-2.466	-0.386
H6	0.704	1.577	1.160
H7	-0.704	-1.577	1.160
H8	0.406	3.413	0.061
H9	1.769	2.351	-0.330
H10	0.407	2.477	-1.436
H11	-0.406	-3.413	0.061
H12	-1.769	-2.351	-0.330
H13	-0.407	-2.477	-1.436

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3093	1.3093	2.6337	2.6337	1.9635	1.9635	3.4408	2.9945	3.0110	3.4408	2.9945	3.0110
C2	1.3093		2.6041	1.5480	3.9041	1.0976	3.0691	2.1707	2.1706	2.1881	4.7420	4.1179	4.2059
C3	1.3093	2.6041		3.9041	1.5480	3.0691	1.0976	4.7420	4.1179	4.2059	2.1707	2.1706	2.1881
C4	2.6337	1.5480	3.9041		5.1231	1.7831	4.5485	1.0847	1.0853	1.0882	5.9974	5.4100	5.1720
C5	2.6337	3.9041	1.5480	5.1231		4.5485	1.7831	5.9974	5.4100	5.1720	1.0847	1.0853	1.0882
H6	1.9635	1.0976	3.0691	1.7831	4.5485		3.4548	2.1600	1.9875	2.7635	5.2288	4.8753	4.9409
H7	1.9635	3.0691	1.0976	4.5485	1.7831	3.4548		5.2288	4.8753	4.9409	2.1600	1.9875	2.7635
H8	3.4408	2.1707	4.7420	1.0847	5.9974	2.1600	5.2288		1.7713	1.7653	6.8737	6.1731	6.1314
H9	2.9945	2.1706	4.1179	1.0853	5.4100	1.9875	4.8753	1.7713		1.7598	6.1731	5.8850	5.4106
H10	3.0110	2.1881	4.2059	1.0882	5.1720	2.7635	4.9409	1.7653	1.7598		6.1314	5.4106	5.0209
H11	3.4408	4.7420	2.1707	5.9974	1.0847	5.2288	2.1600	6.8737	6.1731	6.1314		1.7713	1.7653
H12	2.9945	4.1179	2.1706	5.4100	1.0853	4.8753	1.9875	6.1731	5.8850	5.4106	1.7713		1.7598
H13	3.0110	4.2059	2.1881	5.1720	1.0882	4.9409	2.7635	6.1314	5.4106	5.0209	1.7653	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	134.190	C1	C2	H6	109.010
C1	C3	C5	134.190	C1	C3	H7	109.010
C2	C1	C3	167.913	C2	C4	H8	109.823
C2	C4	H9	109.779	C2	C4	H10	110.994
C3	C5	H11	109.823	C3	C5	H12	109.779
C3	C5	H13	110.994	C4	C2	H6	82.875
C5	C3	H7	82.875	H8	C4	H9	109.424
H8	C4	H10	108.661	H9	C4	H10	108.121
H11	C5	H12	109.424	H11	C5	H13	108.661
H12	C5	H13	108.121

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.468
2	C	-0.462
3	C	-0.463
4	C	-0.789
5	C	-0.789
6	H	0.272
7	H	0.272
8	H	0.242
9	H	0.251
10	H	0.252
11	H	0.243
12	H	0.252
13	H	0.252

	x	y	z	Total
	0.000	-0.244	-0.000	0.244
CHELPG
AIM
ESP

	x	y	z
x	14.577	0.000	0.992
y	0.000	7.683	0.000
z	0.992	0.000	7.742

<r²>	170.088
(<r²>)^1/2	13.042

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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