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	hartrees
Energy at 0K	-195.365569
Energy at 298.15K	-195.372639
HF Energy	-195.365569
Nuclear repulsion energy	152.368014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3012	17.75
2	A	3103	2996	0.65
3	A	3067	2961	21.35
4	A	3022	2918	7.48
5	A	1517	1464	3.80
6	A	1488	1437	7.01
7	A	1449	1399	0.09
8	A	1412	1363	2.34
9	A	1169	1128	0.02
10	A	1095	1057	1.80
11	A	1063	1026	0.32
12	A	906	874	23.79
13	A	825	797	0.06
14	A	542	524	5.42
15	A	297	287	0.92
16	A	175	169	0.02
17	A	139	134	2.30
18	A	3120	3012	36.66
19	A	3101	2994	0.48
20	A	3067	2961	21.18
21	A	3021	2917	74.19
22	A	2060	1988	15.72
23	A	1497	1445	10.49
24	A	1487	1436	7.50
25	A	1409	1360	4.54
26	A	1319	1273	20.85
27	A	1098	1060	2.51
28	A	1060	1023	1.13
29	A	960	927	14.17
30	A	715	690	16.88
31	A	574	554	14.72
32	A	227	219	1.16
33	A	158	153	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.409
C2	0.000	1.304	0.410
C3	0.000	-1.304	0.410
C4	-0.871	2.176	-0.457
C5	0.871	-2.176	-0.457
H6	0.679	1.818	1.089
H7	-0.679	-1.818	1.089
H8	-1.505	2.823	0.157
H9	-0.261	2.830	-1.088
H10	-1.514	1.578	-1.103
H11	1.505	-2.823	0.157
H12	0.261	-2.830	-1.088
H13	1.514	-1.578	-1.103

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3040	1.3040	2.4987	2.4987	2.0567	2.0567	3.2090	3.2114	2.6585	3.2090	3.2114	2.6585
C2	1.3040		2.6080	1.5070	3.6908	1.0890	3.2665	2.1531	2.1538	2.1578	4.4002	4.4043	3.5902
C3	1.3040	2.6080		3.6908	1.5070	3.2665	1.0890	4.4002	4.4043	3.5902	2.1531	2.1538	2.1578
C4	2.4987	1.5070	3.6908		4.6879	2.2179	4.2876	1.0939	1.0939	1.0898	5.5689	5.1707	4.4946
C5	2.4987	3.6908	1.5070	4.6879		4.2876	2.2179	5.5689	5.1707	4.4946	1.0939	1.0939	1.0898
H6	2.0567	1.0890	3.2665	2.2179	4.2876		3.8816	2.5779	2.5774	3.1094	4.8057	5.1493	4.1279
H7	2.0567	3.2665	1.0890	4.2876	2.2179	3.8816		4.8057	5.1493	4.1279	2.5779	2.5774	3.1094
H8	3.2090	2.1531	4.4002	1.0939	5.5689	2.5779	4.8057		1.7592	1.7706	6.3981	6.0513	5.4838
H9	3.2114	2.1538	4.4043	1.0939	5.1707	2.5774	5.1493	1.7592		1.7709	6.0513	5.6832	4.7520
H10	2.6585	2.1578	3.5902	1.0898	4.4946	3.1094	4.1279	1.7706	1.7709		5.4838	4.7520	4.3744
H11	3.2090	4.4002	2.1531	5.5689	1.0939	4.8057	2.5779	6.3981	6.0513	5.4838		1.7592	1.7706
H12	3.2114	4.4043	2.1538	5.1707	1.0939	5.1493	2.5774	6.0513	5.6832	4.7520	1.7592		1.7709
H13	2.6585	3.5902	2.1578	4.4946	1.0898	4.1279	3.1094	5.4838	4.7520	4.3744	1.7706	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.313	C1	C2	H6	118.233
C1	C3	C5	125.313	C1	C3	H7	118.233
C2	C1	C3	179.858	C2	C4	H8	110.746
C2	C4	H9	110.805	C2	C4	H10	111.376
C3	C5	H11	110.746	C3	C5	H12	110.805
C3	C5	H13	111.376	C4	C2	H6	116.454
C5	C3	H7	116.454	H8	C4	H9	107.045
H8	C4	H10	108.345	H9	C4	H10	108.376
H11	C5	H12	107.045	H11	C5	H13	108.345
H12	C5	H13	108.376

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

using model chemistry: B3LYP/TZVP

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	-0.033
2	C	-0.144
3	C	-0.144
4	C	-0.358
5	C	-0.358
6	H	0.141
7	H	0.141
8	H	0.122
9	H	0.121
10	H	0.133
11	H	0.122
12	H	0.121
13	H	0.133

	x	y	z
x	7.044	-1.091	0.000
y	-1.091	14.561	0.000
z	0.000	0.000	6.932

<r²>	172.324
(<r²>)^1/2	13.127

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

using model chemistry: B3LYP/TZVP

States and conformations

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