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	hartrees
Energy at 0K	-195.369868
Energy at 298.15K	-195.376950
Nuclear repulsion energy	152.496219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3012	17.67
2	A	3100	2996	0.42
3	A	3062	2959	21.61
4	A	3019	2918	7.20
5	A	1514	1464	3.47
6	A	1485	1436	5.24
7	A	1448	1399	0.08
8	A	1409	1362	2.06
9	A	1166	1127	0.00
10	A	1094	1057	1.76
11	A	1062	1027	0.25
12	A	906	875	22.32
13	A	824	797	0.04
14	A	542	524	4.60
15	A	297	287	0.99
16	A	177	171	0.01
17	A	139	134	1.84
18	A	3116	3012	36.88
19	A	3098	2994	0.26
20	A	3062	2959	20.88
21	A	3018	2917	74.67
22	A	2056	1987	15.18
23	A	1494	1444	9.29
24	A	1485	1435	5.48
25	A	1405	1358	5.53
26	A	1316	1272	22.43
27	A	1098	1061	2.28
28	A	1059	1024	0.98
29	A	959	927	14.59
30	A	714	690	15.98
31	A	574	555	13.61
32	A	228	220	0.84
33	A	160	155	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.408
C2	0.000	1.303	0.410
C3	0.000	-1.303	0.410
C4	-0.871	2.174	-0.457
C5	0.871	-2.174	-0.457
H6	0.678	1.817	1.088
H7	-0.678	-1.817	1.088
H8	-1.505	2.820	0.156
H9	-0.263	2.827	-1.087
H10	-1.513	1.576	-1.101
H11	1.505	-2.820	0.156
H12	0.263	-2.827	-1.087
H13	1.513	-1.576	-1.101

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3030	1.3030	2.4966	2.4966	2.0548	2.0548	3.2061	3.2090	2.6550	3.2061	3.2090	2.6550
C2	1.3030		2.6061	1.5062	3.6877	1.0875	3.2638	2.1516	2.1526	2.1556	4.3962	4.4011	3.5859
C3	1.3030	2.6061		3.6877	1.5062	3.2638	1.0875	4.3962	4.4011	3.5859	2.1516	2.1526	2.1556
C4	2.4966	1.5062	3.6877		4.6838	2.2163	4.2837	1.0927	1.0926	1.0885	5.5638	5.1666	4.4896
C5	2.4966	3.6877	1.5062	4.6838		4.2837	2.2163	5.5638	5.1666	4.4896	1.0927	1.0926	1.0885
H6	2.0548	1.0875	3.2638	2.2163	4.2837		3.8784	2.5764	2.5758	3.1060	4.8012	5.1449	4.1228
H7	2.0548	3.2638	1.0875	4.2837	2.2163	3.8784		4.8012	5.1449	4.1228	2.5764	2.5758	3.1060
H8	3.2061	2.1516	4.3962	1.0927	5.5638	2.5764	4.8012		1.7570	1.7685	6.3923	6.0462	5.4776
H9	3.2090	2.1526	4.4011	1.0926	5.1666	2.5758	5.1449	1.7570		1.7690	6.0462	5.6789	4.7474
H10	2.6550	2.1556	3.5859	1.0885	4.4896	3.1060	4.1228	1.7685	1.7690		5.4776	4.7474	4.3685
H11	3.2061	4.3962	2.1516	5.5638	1.0927	4.8012	2.5764	6.3923	6.0462	5.4776		1.7570	1.7685
H12	3.2090	4.4011	2.1526	5.1666	1.0926	5.1449	2.5758	6.0462	5.6789	4.7474	1.7570		1.7690
H13	2.6550	3.5859	2.1556	4.4896	1.0885	4.1228	3.1060	5.4776	4.7474	4.3685	1.7685	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.264	C1	C2	H6	118.260
C1	C3	C5	125.264	C1	C3	H7	118.260
C2	C1	C3	179.831	C2	C4	H8	110.759
C2	C4	H9	110.840	C2	C4	H10	111.332
C3	C5	H11	110.759	C3	C5	H12	110.840
C3	C5	H13	111.332	C4	C2	H6	116.476
C5	C3	H7	116.476	H8	C4	H9	107.027
H8	C4	H10	108.340	H9	C4	H10	108.394
H11	C5	H12	107.027	H11	C5	H13	108.340
H12	C5	H13	108.394

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

using model chemistry: B3LYP/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	ESP
1	C	0.007	-0.218
2	C	-0.160	-0.020
3	C	-0.160	-0.009
4	C	-0.259	-0.107
5	C	-0.259	-0.131
6	H	0.121	0.086
7	H	0.121	0.083
8	H	0.098	0.038
9	H	0.097	0.047
10	H	0.099	0.064
11	H	0.098	0.045
12	H	0.097	0.052
13	H	0.099	0.069

	x	y	z	Total
	0.000	0.000	-0.203	0.203
CHELPG
AIM
ESP	0.003	0.008	-0.234	0.234

	x	y	z
x	7.107	-1.199	0.000
y	-1.199	14.513	0.000
z	0.000	0.000	6.973

<r²>	171.989
(<r²>)^1/2	13.114

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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