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	hartrees
Energy at 0K	-195.313941
Energy at 298.15K	-195.320992
Nuclear repulsion energy	151.728140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3020	19.03
2	A	3118	3006	0.44
3	A	3080	2970	21.64
4	A	3029	2920	8.63
5	A	1516	1462	4.65
6	A	1488	1435	6.68
7	A	1450	1398	0.01
8	A	1411	1360	2.05
9	A	1167	1125	0.04
10	A	1093	1054	1.98
11	A	1058	1020	0.32
12	A	901	868	25.49
13	A	826	796	0.05
14	A	543	524	5.95
15	A	296	285	1.01
16	A	175	169	0.03
17	A	140	135	2.60
18	A	3133	3021	40.36
19	A	3116	3004	0.31
20	A	3080	2970	21.00
21	A	3028	2919	81.99
22	A	2060	1986	14.12
23	A	1497	1443	10.90
24	A	1488	1434	6.97
25	A	1408	1357	4.51
26	A	1315	1268	22.90
27	A	1099	1060	2.45
28	A	1055	1017	1.17
29	A	960	926	14.60
30	A	712	686	18.18
31	A	575	554	16.28
32	A	229	221	1.29
33	A	159	153	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.408
C2	0.000	1.312	0.411
C3	0.000	-1.312	0.411
C4	-0.873	2.187	-0.458
C5	0.873	-2.187	-0.458
H6	0.681	1.826	1.092
H7	-0.681	-1.826	1.092
H8	-1.508	2.836	0.159
H9	-0.262	2.842	-1.091
H10	-1.519	1.588	-1.104
H11	1.508	-2.836	0.159
H12	0.262	-2.842	-1.091
H13	1.519	-1.588	-1.104

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3120	1.3120	2.5092	2.5092	2.0660	2.0660	3.2217	3.2233	2.6673	3.2217	3.2233	2.6673
C2	1.3120		2.6239	1.5115	3.7099	1.0918	3.2828	2.1589	2.1599	2.1637	4.4209	4.4249	3.6074
C3	1.3120	2.6239		3.7099	1.5115	3.2828	1.0918	4.4209	4.4249	3.6074	2.1589	2.1599	2.1637
C4	2.5092	1.5115	3.7099		4.7107	2.2247	4.3070	1.0970	1.0969	1.0931	5.5934	5.1946	4.5160
C5	2.5092	3.7099	1.5115	4.7107		4.3070	2.2247	5.5934	5.1946	4.5160	1.0970	1.0969	1.0931
H6	2.0660	1.0918	3.2828	2.2247	4.3070		3.8985	2.5851	2.5854	3.1182	4.8264	5.1706	4.1454
H7	2.0660	3.2828	1.0918	4.3070	2.2247	3.8985		4.8264	5.1706	4.1454	2.5851	2.5854	3.1182
H8	3.2217	2.1589	4.4209	1.0970	5.5934	2.5851	4.8264		1.7647	1.7758	6.4241	6.0772	5.5072
H9	3.2233	2.1599	4.4249	1.0969	5.1946	2.5854	5.1706	1.7647		1.7763	6.0772	5.7081	4.7743
H10	2.6673	2.1637	3.6074	1.0931	4.5160	3.1182	4.1454	1.7758	1.7763		5.5072	4.7743	4.3950
H11	3.2217	4.4209	2.1589	5.5934	1.0970	4.8264	2.5851	6.4241	6.0772	5.5072		1.7647	1.7758
H12	3.2233	4.4249	2.1599	5.1946	1.0969	5.1706	2.5854	6.0772	5.7081	4.7743	1.7647		1.7763
H13	2.6673	3.6074	2.1637	4.5160	1.0931	4.1454	3.1182	5.5072	4.7743	4.3950	1.7758	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.274	C1	C2	H6	118.230
C1	C3	C5	125.274	C1	C3	H7	118.230
C2	C1	C3	179.665	C2	C4	H8	110.711
C2	C4	H9	110.793	C2	C4	H10	111.334
C3	C5	H11	110.711	C3	C5	H12	110.793
C3	C5	H13	111.334	C4	C2	H6	116.496
C5	C3	H7	116.496	H8	C4	H9	107.092
H8	C4	H10	108.358	H9	C4	H10	108.409
H11	C5	H12	107.092	H11	C5	H13	108.358
H12	C5	H13	108.409

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

using model chemistry: B3LYP/6-31+G**

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	0.735	-0.173
2	C	-0.336	-0.068
3	C	-0.336	-0.056
4	C	-0.650	-0.061
5	C	-0.650	-0.090
6	H	0.147	0.095
7	H	0.147	0.092
8	H	0.157	0.029
9	H	0.157	0.038
10	H	0.157	0.053
11	H	0.157	0.037
12	H	0.157	0.043
13	H	0.157	0.061

	x	y	z	Total
	0.000	0.000	-0.237	0.237
CHELPG
AIM
ESP	0.008	0.009	-0.251	0.252

	x	y	z
x	7.166	-1.062	0.000
y	-1.062	14.644	0.000
z	0.000	0.000	7.053

<r²>	173.785
(<r²>)^1/2	13.183

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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