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	hartrees
Energy at 0K	-32.984208
Energy at 298.15K	-32.991347
Nuclear repulsion energy	84.059737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3088	10.39
2	A	3129	3021	10.89
3	A	3125	3018	17.31
4	A	3124	3017	56.34
5	A	3116	3009	52.89
6	A	3054	2949	30.41
7	A	3049	2944	29.08
8	A	3024	2920	48.29
9	A	2055	1984	33.22
10	A	1501	1450	5.45
11	A	1496	1445	7.51
12	A	1485	1434	0.28
13	A	1469	1419	3.75
14	A	1416	1367	3.81
15	A	1357	1310	22.07
16	A	1338	1292	0.50
17	A	1273	1229	0.11
18	A	1138	1099	1.99
19	A	1083	1046	3.99
20	A	1081	1044	3.20
21	A	988	954	0.49
22	A	983	949	0.00
23	A	889	859	21.28
24	A	849	820	18.40
25	A	825	797	71.14
26	A	771	745	4.87
27	A	612	591	1.06
28	A	510	492	7.61
29	A	346	334	2.88
30	A	313	302	7.48
31	A	258	249	0.11
32	A	142	137	0.41
33	A	90	87	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.378	0.509	0.000
C2	1.452	-1.035	-0.000
C3	-0.046	1.073	0.000
C4	-1.161	0.329	-0.001
C5	-2.271	-0.430	0.000
H6	1.910	0.913	-0.883
H7	1.910	0.913	0.883
H8	0.955	-1.456	0.891
H9	2.504	-1.371	-0.000
H10	0.954	-1.456	-0.890
H11	-0.153	2.166	0.001
H12	-2.741	-0.746	0.940
H13	-2.743	-0.746	-0.938

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5458	1.5320	2.5460	3.7677	1.1069	1.1069	2.1982	2.1912	2.1983	2.2559	4.4076	4.4093
C2	1.5458		2.5861	2.9482	3.7714	2.1874	2.1874	1.1032	1.1045	1.1033	3.5805	4.3068	4.3084
C3	1.5320	2.5861		1.3402	2.6843	2.1518	2.1517	2.8616	3.5321	2.8614	1.0980	3.3842	3.3858
C4	2.5460	2.9482	1.3402		1.3442	3.2480	3.2486	2.9088	4.0407	2.9076	2.0949	2.1300	2.1302
C5	3.7677	3.7714	2.6843	1.3442		4.4786	4.4785	3.5000	4.8666	3.4994	3.3498	1.0974	1.0974
H6	1.1069	2.1874	2.1518	3.2480	4.4786		1.7657	3.1094	2.5197	2.5545	2.5696	5.2635	4.9402
H7	1.1069	2.1874	2.1517	3.2486	4.4785	1.7657		2.5540	2.5199	3.1095	2.5693	4.9380	5.2649
H8	2.1982	1.1032	2.8616	2.9088	3.5000	3.1094	2.5540		1.7892	1.7809	3.8902	3.7639	4.1862
H9	2.1912	1.1045	3.5321	4.0407	4.8666	2.5197	2.5199	1.7892		1.7892	4.4234	5.3654	5.3669
H10	2.1983	1.1033	2.8614	2.9076	3.4994	2.5545	3.1095	1.7809	1.7892		3.8903	4.1844	3.7652
H11	2.2559	3.5805	1.0980	2.0949	3.3498	2.5696	2.5693	3.8902	4.4234	3.8903		4.0072	4.0088
H12	4.4076	4.3068	3.3842	2.1300	1.0974	5.2635	4.9380	3.7639	5.3654	4.1844	4.0072		1.8783
H13	4.4093	4.3084	3.3858	2.1302	1.0974	4.9402	5.2649	4.1862	5.3669	3.7652	4.0088	1.8783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.057	C1	C2	H9	110.425
C1	C2	H10	111.065	C1	C3	C4	124.721
C1	C3	H11	117.171	C2	C1	C3	114.327
C2	C1	H6	109.996	C2	C1	H7	109.990
C3	C1	H6	108.182	C3	C1	H7	108.174
C3	C4	C5	179.285	C4	C3	H11	118.108
C4	C5	H12	121.145	C4	C5	H13	121.160
H6	C1	H7	105.802	H8	C2	H9	108.275
H8	C2	H10	107.629	H9	C2	H10	108.274
H12	C5	H13	117.693

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: B3LYP/CEP-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
1	C	-0.155
2	C	-0.400
3	C	-0.159
4	C	-0.233
5	C	-0.417
6	H	0.124
7	H	0.124
8	H	0.147
9	H	0.159
10	H	0.147
11	H	0.263
12	H	0.200
13	H	0.200

	x	y	z	Total
	0.581	0.055	0.001	0.584
CHELPG
AIM
ESP

	x	y	z
x	11.526	2.399	0.000
y	2.399	7.752	0.002
z	0.000	0.002	5.287

<r²>	121.369
(<r²>)^1/2	11.017

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)