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	hartrees
Energy at 0K	-31.937682
Energy at 298.15K	-31.945276
Nuclear repulsion energy	84.580956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3417	3080	21.24
2	A	3342	3013	25.47
3	A	3327	2999	15.97
4	A	3301	2975	104.42
5	A	3289	2964	94.88
6	A	3244	2924	40.14
7	A	3215	2898	47.02
8	A	3203	2887	80.86
9	A	2186	1970	59.15
10	A	1638	1477	4.48
11	A	1634	1473	7.55
12	A	1633	1472	1.59
13	A	1609	1451	4.89
14	A	1565	1411	4.35
15	A	1511	1362	18.95
16	A	1474	1329	0.69
17	A	1398	1260	0.30
18	A	1244	1121	1.46
19	A	1219	1099	5.77
20	A	1191	1074	4.18
21	A	1120	1010	0.74
22	A	1079	973	0.59
23	A	1020	919	93.79
24	A	1011	912	21.39
25	A	901	812	1.27
26	A	862	777	5.64
27	A	674	607	6.35
28	A	579	522	3.89
29	A	382	344	5.41
30	A	340	306	15.30
31	A	276	249	0.05
32	A	158	142	1.07
33	A	94	85	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.368	0.516	0.001
C2	1.464	-1.024	-0.000
C3	-0.061	1.064	-0.000
C4	-1.164	0.321	-0.001
C5	-2.263	-0.437	0.000
H6	1.887	0.917	-0.872
H7	1.886	0.916	0.874
H8	0.982	-1.449	0.880
H9	2.509	-1.337	-0.000
H10	0.983	-1.448	-0.881
H11	-0.171	2.140	-0.001
H12	-2.724	-0.749	0.927
H13	-2.725	-0.751	-0.925

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5431	1.5302	2.5394	3.7536	1.0920	1.0920	2.1871	2.1761	2.1870	2.2371	4.3816	4.3829
C2	1.5431		2.5860	2.9527	3.7732	2.1697	2.1697	1.0895	1.0908	1.0895	3.5616	4.2980	4.2983
C3	1.5302	2.5860		1.3303	2.6650	2.1393	2.1393	2.8601	3.5171	2.8596	1.0813	3.3525	3.3537
C4	2.5394	2.9527	1.3303		1.3347	3.2288	3.2285	2.9184	4.0302	2.9179	2.0725	2.1067	2.1069
C5	3.7536	3.7732	2.6650	1.3347		4.4517	4.4505	3.5115	4.8564	3.5120	3.3191	1.0809	1.0809
H6	1.0920	2.1697	2.1393	3.2288	4.4517		1.7467	3.0801	2.4954	2.5323	2.5475	5.2223	4.9045
H7	1.0920	2.1697	2.1393	3.2285	4.4505	1.7467		2.5321	2.4958	3.0801	2.5482	4.9015	5.2225
H8	2.1871	1.0895	2.8601	2.9184	3.5115	3.0801	2.5321		1.7658	1.7605	3.8713	3.7718	4.1815
H9	2.1761	1.0908	3.5171	4.0302	4.8564	2.4954	2.4958	1.7658		1.7658	4.3897	5.3467	5.3470
H10	2.1870	1.0895	2.8596	2.9179	3.5120	2.5323	3.0801	1.7605	1.7658		3.8704	4.1825	3.7725
H11	2.2371	3.5616	1.0813	2.0725	3.3191	2.5475	2.5482	3.8713	4.3897	3.8704		3.9656	3.9668
H12	4.3816	4.2980	3.3525	2.1067	1.0809	5.2223	4.9015	3.7718	5.3467	4.1825	3.9656		1.8518
H13	4.3829	4.2983	3.3537	2.1069	1.0809	4.9045	5.2225	4.1815	5.3470	3.7725	3.9668	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.182	C1	C2	H9	110.236
C1	C2	H10	111.177	C1	C3	C4	125.037
C1	C3	H11	116.836	C2	C1	C3	114.584
C2	C1	H6	109.663	C2	C1	H7	109.669
C3	C1	H6	108.179	C3	C1	H7	108.182
C3	C4	C5	179.368	C4	C3	H11	118.127
C4	C5	H12	121.056	C4	C5	H13	121.069
H6	C1	H7	106.219	H8	C2	H9	108.173
H8	C2	H10	107.783	H9	C2	H10	108.172
H12	C5	H13	117.874

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

using model chemistry: HF/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	-0.082
2	C	-0.274
3	C	-0.067
4	C	-0.382
5	C	-0.242
6	H	0.084
7	H	0.084
8	H	0.104
9	H	0.112
10	H	0.104
11	H	0.229
12	H	0.166
13	H	0.166

	x	y	z	Total
	0.603	0.017	0.002	0.603
CHELPG
AIM
ESP

	x	y	z
x	11.093	2.794	0.000
y	2.794	7.434	0.000
z	0.000	0.000	4.964

<r²>	121.179
(<r²>)^1/2	11.008

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

using model chemistry: HF/CEP-31G

States and conformations

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