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	hartrees
Energy at 0K	-195.245847
Energy at 298.15K	-195.253197
Nuclear repulsion energy	156.792282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3087	3.46
2	A	3167	3014	8.26
3	A	3165	3012	8.03
4	A	3162	3009	27.29
5	A	3161	3008	26.57
6	A	3082	2933	18.28
7	A	3078	2929	19.20
8	A	3050	2902	36.47
9	A	2098	1996	30.53
10	A	1519	1445	5.89
11	A	1510	1436	7.35
12	A	1506	1433	0.50
13	A	1490	1418	3.09
14	A	1432	1362	5.09
15	A	1382	1315	13.91
16	A	1363	1297	1.93
17	A	1295	1232	0.02
18	A	1167	1111	1.81
19	A	1109	1055	2.34
20	A	1103	1050	3.14
21	A	1028	978	0.01
22	A	1010	961	0.80
23	A	911	867	13.75
24	A	879	837	52.05
25	A	870	828	7.35
26	A	796	757	3.69
27	A	645	614	1.93
28	A	530	504	4.54
29	A	366	348	2.85
30	A	348	331	5.73
31	A	250	238	0.08
32	A	153	145	0.23
33	A	102	97	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.376	0.501	-0.001
C2	1.502	-1.015	0.000
C3	-0.042	1.013	0.001
C4	-1.118	0.271	-0.001
C5	-2.198	-0.463	-0.000
H6	1.892	0.920	-0.874
H7	1.895	0.921	0.871
H8	1.023	-1.447	0.882
H9	2.551	-1.318	-0.001
H10	1.020	-1.449	-0.879
H11	-0.169	2.095	0.003
H12	-2.666	-0.782	0.927
H13	-2.668	-0.780	-0.926

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5209	1.5075	2.5048	3.7015	1.0975	1.0975	2.1680	2.1656	2.1682	2.2204	4.3409	4.3425
C2	1.5209		2.5482	2.9183	3.7400	2.1587	2.1587	1.0927	1.0924	1.0927	3.5303	4.2753	4.2781
C3	1.5075	2.5482		1.3071	2.6127	2.1246	2.1246	2.8219	3.4866	2.8218	1.0896	3.3113	3.3127
C4	2.5048	2.9183	1.3071		1.3056	3.2007	3.2027	2.8841	3.9986	2.8815	2.0556	2.0893	2.0894
C5	3.7015	3.7400	2.6127	1.3056		4.4047	4.4067	3.4813	4.8249	3.4782	3.2644	1.0863	1.0863
H6	1.0975	2.1587	2.1246	3.2007	4.4047		1.7449	3.0731	2.4910	2.5241	2.5299	5.1878	4.8673
H7	1.0975	2.1587	2.1246	3.2027	4.4067	1.7449		2.5237	2.4913	3.0732	2.5281	4.8682	5.1907
H8	2.1680	1.0927	2.8219	2.8841	3.4813	3.0731	2.5237		1.7697	1.7618	3.8397	3.7485	4.1645
H9	2.1656	1.0924	3.4866	3.9986	4.8249	2.4910	2.4913	1.7697		1.7697	4.3648	5.3256	5.3280
H10	2.1682	1.0927	2.8218	2.8815	3.4782	2.5241	3.0732	1.7618	1.7697		3.8409	4.1583	3.7490
H11	2.2204	3.5303	1.0896	2.0556	3.2644	2.5299	2.5281	3.8397	4.3648	3.8409		3.9195	3.9210
H12	4.3409	4.2753	3.3113	2.0893	1.0863	5.1878	4.8682	3.7485	5.3256	4.1583	3.9195		1.8531
H13	4.3425	4.2781	3.3127	2.0894	1.0863	4.8673	5.1907	4.1645	5.3280	3.7490	3.9210	1.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.031	C1	C2	H9	110.856
C1	C2	H10	111.043	C1	C3	C4	125.583
C1	C3	H11	116.586	C2	C1	C3	114.577
C2	C1	H6	110.006	C2	C1	H7	110.006
C3	C1	H6	108.262	C3	C1	H7	108.259
C3	C4	C5	179.650	C4	C3	H11	117.831
C4	C5	H12	121.463	C4	C5	H13	121.477
H6	C1	H7	105.300	H8	C2	H9	108.167
H8	C2	H10	107.440	H9	C2	H10	108.166
H12	C5	H13	117.060

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

using model chemistry: mPW1PW91/6-31G**

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
1	C	-0.259
2	C	-0.403
3	C	-0.284
4	C	0.273
5	C	-0.465
6	H	0.142
7	H	0.141
8	H	0.141
9	H	0.129
10	H	0.141
11	H	0.145
12	H	0.149
13	H	0.149

	x	y	z	Total
	0.416	0.063	0.001	0.421
CHELPG
AIM
ESP

<r²>	144.103
(<r²>)^1/2	12.004

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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