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	hartrees
Energy at 0K	-193.973529
Energy at 298.15K	-193.980899
Nuclear repulsion energy	153.082764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	2978	22.41
2	A	3263	2951	8.55
3	A	3222	2914	44.10
4	A	3178	2874	11.16
5	A	1646	1488	3.54
6	A	1619	1464	5.67
7	A	1581	1430	0.00
8	A	1543	1396	1.30
9	A	1245	1126	0.09
10	A	1192	1078	2.77
11	A	1167	1055	1.67
12	A	995	900	23.35
13	A	881	796	0.09
14	A	590	533	7.18
15	A	322	291	0.82
16	A	181	164	0.21
17	A	150	136	1.73
18	A	3292	2977	48.29
19	A	3262	2950	24.47
20	A	3222	2914	44.43
21	A	3176	2872	115.03
22	A	2215	2003	24.34
23	A	1627	1472	7.17
24	A	1618	1463	6.09
25	A	1545	1397	8.99
26	A	1427	1291	31.34
27	A	1195	1080	3.42
28	A	1166	1054	2.49
29	A	1022	924	8.17
30	A	787	712	15.89
31	A	623	563	16.46
32	A	249	225	1.39
33	A	163	148	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.412
C2	0.000	1.296	0.412
C3	0.000	-1.296	0.412
C4	-0.876	2.160	-0.459
C5	0.876	-2.160	-0.459
H6	0.673	1.803	1.087
H7	-0.673	-1.803	1.087
H8	-1.509	2.801	0.147
H9	-0.272	2.807	-1.090
H10	-1.511	1.560	-1.097
H11	1.509	-2.801	0.147
H12	0.272	-2.807	-1.090
H13	1.511	-1.560	-1.097

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2961	1.2961	2.4885	2.4885	2.0398	2.0398	3.1924	3.1948	2.6445	3.1924	3.1948	2.6445
C2	1.2961		2.5923	1.5078	3.6706	1.0795	3.2427	2.1472	2.1477	2.1521	4.3740	4.3776	3.5662
C3	1.2961	2.5923		3.6706	1.5078	3.2427	1.0795	4.3740	4.3776	3.5662	2.1472	2.1477	2.1521
C4	2.4885	1.5078	3.6706		4.6620	2.2174	4.2594	1.0859	1.0859	1.0823	5.5377	5.1367	4.4657
C5	2.4885	3.6706	1.5078	4.6620		4.2594	2.2174	5.5377	5.1367	4.4657	1.0859	1.0859	1.0823
H6	2.0398	1.0795	3.2427	2.2174	4.2594		3.8499	2.5764	2.5766	3.0984	4.7729	5.1138	4.0965
H7	2.0398	3.2427	1.0795	4.2594	2.2174	3.8499		4.7729	5.1138	4.0965	2.5764	2.5766	3.0984
H8	3.1924	2.1472	4.3740	1.0859	5.5377	2.5764	4.7729		1.7491	1.7576	6.3628	6.0123	5.4482
H9	3.1948	2.1477	4.3776	1.0859	5.1367	2.5766	5.1138	1.7491		1.7578	6.0123	5.6395	4.7166
H10	2.6445	2.1521	3.5662	1.0823	4.4657	3.0984	4.0965	1.7576	1.7578		5.4482	4.7166	4.3436
H11	3.1924	4.3740	2.1472	5.5377	1.0859	4.7729	2.5764	6.3628	6.0123	5.4482		1.7491	1.7576
H12	3.1948	4.3776	2.1477	5.1367	1.0859	5.1138	2.5766	6.0123	5.6395	4.7166	1.7491		1.7578
H13	2.6445	3.5662	2.1521	4.4657	1.0823	4.0965	3.0984	5.4482	4.7166	4.3436	1.7576	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.955	C1	C2	H6	118.040
C1	C3	C5	124.955	C1	C3	H7	118.040
C2	C1	C3	179.966	C2	C4	H8	110.706
C2	C4	H9	110.746	C2	C4	H10	111.324
C3	C5	H11	110.706	C3	C5	H12	110.746
C3	C5	H13	111.324	C4	C2	H6	117.004
C5	C3	H7	117.004	H8	C4	H9	107.284
H8	C4	H10	108.315	H9	C4	H10	108.329
H11	C5	H12	107.284	H11	C5	H13	108.315
H12	C5	H13	108.329

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

using model chemistry: HF/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	CHELPG	ESP
1	C	0.096	-0.093	-0.263
2	C	-0.303	-0.159	-0.014
3	C	-0.303	-0.159	-0.004
4	C	-0.623	0.144	-0.123
5	C	-0.623	0.144	-0.149
6	H	0.224	0.104	0.103
7	H	0.224	0.104	0.101
8	H	0.216	-0.021	0.040
9	H	0.215	-0.011	0.050
10	H	0.224	-0.011	0.075
11	H	0.216	-0.021	0.048
12	H	0.215	-0.011	0.056
13	H	0.224	-0.011	0.081

	x	y	z	Total
	0.000	0.000	-0.165	0.165
CHELPG
AIM
ESP	0.005	0.008	-0.200	0.200

	x	y	z
x	6.014	-0.928	0.000
y	-0.928	13.525	0.000
z	0.000	0.000	5.916

<r²>	170.666
(<r²>)^1/2	13.064

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

using model chemistry: HF/6-311G*

States and conformations

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