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	hartrees
Energy at 0K	-195.227999
Energy at 298.15K	-195.234914
Nuclear repulsion energy	151.109124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	3028	23.71
2	A	3009	3002	7.92
3	A	2980	2973	32.52
4	A	2943	2935	8.52
5	A	1489	1485	3.45
6	A	1467	1463	6.43
7	A	1411	1408	0.20
8	A	1381	1378	2.14
9	A	1138	1135	0.06
10	A	1067	1064	1.30
11	A	1034	1031	0.00
12	A	870	867	22.60
13	A	799	797	0.02
14	A	522	521	3.55
15	A	285	285	1.03
16	A	174	173	0.00
17	A	134	134	1.76
18	A	3036	3028	51.24
19	A	3007	3000	11.68
20	A	2980	2973	31.63
21	A	2941	2934	95.21
22	A	1989	1984	7.96
23	A	1475	1471	9.25
24	A	1466	1462	6.72
25	A	1378	1374	5.28
26	A	1290	1287	21.90
27	A	1068	1066	2.86
28	A	1029	1026	0.45
29	A	931	929	13.30
30	A	680	678	17.49
31	A	556	555	11.99
32	A	219	218	0.67
33	A	157	156	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.413
C2	0.000	1.314	0.413
C3	0.000	-1.314	0.413
C4	-0.877	2.196	-0.460
C5	0.877	-2.196	-0.460
H6	0.683	1.838	1.096
H7	-0.683	-1.838	1.096
H8	-1.515	2.850	0.156
H9	-0.264	2.856	-1.096
H10	-1.527	1.599	-1.112
H11	1.515	-2.850	0.156
H12	0.264	-2.856	-1.096
H13	1.527	-1.599	-1.112

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3143	1.3143	2.5205	2.5205	2.0762	2.0762	3.2380	3.2410	2.6859	3.2380	3.2410	2.6859
C2	1.3143		2.6287	1.5193	3.7220	1.0984	3.2969	2.1726	2.1734	2.1771	4.4389	4.4430	3.6255
C3	1.3143	2.6287		3.7220	1.5193	3.2969	1.0984	4.4389	4.4430	3.6255	2.1726	2.1734	2.1771
C4	2.5205	1.5193	3.7220		4.7291	2.2317	4.3279	1.1025	1.1024	1.0978	5.6182	5.2185	4.5392
C5	2.5205	3.7220	1.5193	4.7291		4.3279	2.2317	5.6182	5.2185	4.5392	1.1025	1.1024	1.0978
H6	2.0762	1.0984	3.2969	2.2317	4.3279		3.9215	2.5956	2.5953	3.1331	4.8532	5.1975	4.1712
H7	2.0762	3.2969	1.0984	4.3279	2.2317	3.9215		4.8532	5.1975	4.1712	2.5956	2.5953	3.1331
H8	3.2380	2.1726	4.4389	1.1025	5.6182	2.5956	4.8532		1.7699	1.7821	6.4556	6.1072	5.5370
H9	3.2410	2.1734	4.4430	1.1024	5.2185	2.5953	5.1975	1.7699		1.7824	6.1072	5.7371	4.8019
H10	2.6859	2.1771	3.6255	1.0978	4.5392	3.1331	4.1712	1.7821	1.7824		5.5370	4.8019	4.4219
H11	3.2380	4.4389	2.1726	5.6182	1.1025	4.8532	2.5956	6.4556	6.1072	5.5370		1.7699	1.7821
H12	3.2410	4.4430	2.1734	5.2185	1.1024	5.1975	2.5953	6.1072	5.7371	4.8019	1.7699		1.7824
H13	2.6859	3.6255	2.1771	4.5392	1.0978	4.1712	3.1331	5.5370	4.8019	4.4219	1.7821	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.466	C1	C2	H6	118.481
C1	C3	C5	125.466	C1	C3	H7	118.481
C2	C1	C3	179.990	C2	C4	H8	110.925
C2	C4	H9	110.992	C2	C4	H10	111.569
C3	C5	H11	110.925	C3	C5	H12	110.992
C3	C5	H13	111.569	C4	C2	H6	116.053
C5	C3	H7	116.053	H8	C4	H9	106.782
H8	C4	H10	108.177	H9	C4	H10	108.213
H11	C5	H12	106.782	H11	C5	H13	108.177
H12	C5	H13	108.213

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

using model chemistry: BLYP/6-311G*

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	0.149
2	C	-0.273
3	C	-0.273
4	C	-0.605
5	C	-0.605
6	H	0.188
7	H	0.188
8	H	0.204
9	H	0.204
10	H	0.207
11	H	0.204
12	H	0.204
13	H	0.207

<r²>	175.123
(<r²>)^1/2	13.233

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

using model chemistry: BLYP/6-311G*

States and conformations

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