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	hartrees
Energy at 0K	-195.293864
Energy at 298.15K	-195.300935
Nuclear repulsion energy	151.876193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3015	20.72
2	A	3122	2998	3.41
3	A	3086	2963	26.87
4	A	3037	2916	7.91
5	A	1539	1478	2.52
6	A	1514	1454	4.77
7	A	1470	1411	0.09
8	A	1432	1376	0.88
9	A	1178	1131	0.01
10	A	1106	1062	1.25
11	A	1070	1027	0.02
12	A	908	872	19.45
13	A	832	799	0.00
14	A	551	529	2.59
15	A	295	283	1.23
16	A	180	172	0.00
17	A	141	136	1.29
18	A	3140	3015	43.97
19	A	3121	2997	3.49
20	A	3086	2963	26.92
21	A	3036	2915	80.10
22	A	2081	1998	10.18
23	A	1523	1462	5.52
24	A	1513	1453	5.12
25	A	1429	1372	6.91
26	A	1333	1280	23.79
27	A	1110	1066	3.44
28	A	1067	1024	0.38
29	A	968	930	12.73
30	A	713	685	15.66
31	A	580	557	10.51
32	A	233	223	0.50
33	A	162	156	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.415
C2	0.000	1.310	0.413
C3	0.000	-1.310	0.413
C4	-0.876	2.177	-0.461
C5	0.876	-2.177	-0.461
H6	0.678	1.833	1.091
H7	-0.678	-1.833	1.091
H8	-1.515	2.828	0.151
H9	-0.267	2.832	-1.098
H10	-1.519	1.571	-1.104
H11	1.515	-2.828	0.151
H12	0.267	-2.832	-1.098
H13	1.519	-1.571	-1.104

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3098	1.3098	2.5048	2.5048	2.0683	2.0683	3.2194	3.2216	2.6611	3.2194	3.2216	2.6611
C2	1.3098		2.6196	1.5112	3.7001	1.0924	3.2859	2.1610	2.1614	2.1631	4.4146	4.4168	3.5927
C3	1.3098	2.6196		3.7001	1.5112	3.2859	1.0924	4.4146	4.4168	3.5927	2.1610	2.1614	2.1631
C4	2.5048	1.5112	3.7001		4.6939	2.2230	4.3048	1.0979	1.0979	1.0936	5.5809	5.1773	4.4942
C5	2.5048	3.7001	1.5112	4.6939		4.3048	2.2230	5.5809	5.1773	4.4942	1.0979	1.0979	1.0936
H6	2.0683	1.0924	3.2859	2.2230	4.3048		3.9090	2.5854	2.5852	3.1172	4.8286	5.1695	4.1369
H7	2.0683	3.2859	1.0924	4.3048	2.2230	3.9090		4.8286	5.1695	4.1369	2.5854	2.5852	3.1172
H8	3.2194	2.1610	4.4146	1.0979	5.5809	2.5854	4.8286		1.7650	1.7768	6.4170	6.0640	5.4891
H9	3.2216	2.1614	4.4168	1.0979	5.1773	2.5852	5.1695	1.7650		1.7770	6.0640	5.6888	4.7510
H10	2.6611	2.1631	3.5927	1.0936	4.4942	3.1172	4.1369	1.7768	1.7770		5.4891	4.7510	4.3700
H11	3.2194	4.4146	2.1610	5.5809	1.0979	4.8286	2.5854	6.4170	6.0640	5.4891		1.7650	1.7768
H12	3.2216	4.4168	2.1614	5.1773	1.0979	5.1695	2.5852	6.0640	5.6888	4.7510	1.7650		1.7770
H13	2.6611	3.5927	2.1631	4.4942	1.0936	4.1369	3.1172	5.4891	4.7510	4.3700	1.7768	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.075	C1	C2	H6	118.583
C1	C3	C5	125.075	C1	C3	H7	118.583
C2	C1	C3	179.883	C2	C4	H8	110.845
C2	C4	H9	110.883	C2	C4	H10	111.272
C3	C5	H11	110.845	C3	C5	H12	110.883
C3	C5	H13	111.272	C4	C2	H6	116.342
C5	C3	H7	116.342	H8	C4	H9	106.993
H8	C4	H10	108.340	H9	C4	H10	108.358
H11	C5	H12	106.993	H11	C5	H13	108.340
H12	C5	H13	108.358

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	0.306	-0.051	-0.181
2	C	-0.306	-0.150	-0.032
3	C	-0.306	-0.150	-0.023
4	C	-0.464	0.060	-0.157
5	C	-0.464	0.060	-0.174
6	H	0.147	0.093	0.090
7	H	0.147	0.093	0.087
8	H	0.156	0.002	0.052
9	H	0.155	0.010	0.060
10	H	0.159	0.009	0.077
11	H	0.156	0.002	0.057
12	H	0.155	0.010	0.063
13	H	0.159	0.009	0.081

	x	y	z	Total
	0.000	0.000	-0.180	0.180
CHELPG	0.000	0.000	-0.184	0.184
AIM
ESP	0.002	0.007	-0.211	0.211

	x	y	z
x	5.775	-1.006	0.000
y	-1.006	13.299	0.000
z	0.000	0.000	5.671

<r²>	172.565
(<r²>)^1/2	13.136

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

using model chemistry: B3LYP/6-31G*

States and conformations

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