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	hartrees
Energy at 0K	-195.224877
Energy at 298.15K	-195.232186
Nuclear repulsion energy	156.461857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3087	4.28
2	A	3146	3015	7.05
3	A	3144	3013	11.24
4	A	3142	3012	27.63
5	A	3142	3011	27.64
6	A	3060	2933	19.75
7	A	3060	2933	20.08
8	A	3030	2904	37.34
9	A	2082	1995	29.37
10	A	1511	1448	5.56
11	A	1502	1439	7.03
12	A	1497	1435	0.58
13	A	1482	1420	3.14
14	A	1423	1364	4.80
15	A	1375	1318	14.18
16	A	1353	1297	2.16
17	A	1288	1234	0.02
18	A	1161	1113	1.74
19	A	1102	1056	2.24
20	A	1095	1050	3.16
21	A	1022	979	0.00
22	A	1004	962	0.74
23	A	904	867	13.43
24	A	870	834	49.29
25	A	861	825	9.40
26	A	791	758	3.69
27	A	641	614	1.82
28	A	526	504	4.54
29	A	363	348	2.84
30	A	345	331	5.58
31	A	246	236	0.08
32	A	151	145	0.23
33	A	99	95	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.377	0.504	0.001
C2	1.514	-1.013	-0.001
C3	-0.045	1.011	-0.001
C4	-1.123	0.268	-0.001
C5	-2.206	-0.465	0.001
H6	1.895	0.929	-0.870
H7	1.891	0.926	0.877
H8	1.035	-1.453	0.879
H9	2.567	-1.309	0.002
H10	1.040	-1.450	-0.885
H11	-0.174	2.095	-0.003
H12	-2.677	-0.781	0.929
H13	-2.678	-0.785	-0.926

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5234	1.5099	2.5109	3.7111	1.0993	1.0993	2.1722	2.1686	2.1720	2.2220	4.3525	4.3544
C2	1.5234		2.5550	2.9314	3.7594	2.1618	2.1619	1.0943	1.0941	1.0943	3.5368	4.2987	4.2981
C3	1.5099	2.5550		1.3089	2.6163	2.1274	2.1274	2.8308	3.4937	2.8311	1.0914	3.3167	3.3183
C4	2.5109	2.9314	1.3089		1.3074	3.2090	3.2072	2.8971	4.0127	2.8998	2.0582	2.0930	2.0932
C5	3.7111	3.7594	2.6163	1.3074		4.4174	4.4139	3.4996	4.8466	3.5051	3.2675	1.0881	1.0881
H6	1.0993	2.1618	2.1274	3.2090	4.4174		1.7468	3.0782	2.4940	2.5281	2.5283	5.2020	4.8835
H7	1.0993	2.1619	2.1274	3.2072	4.4139	1.7468		2.5288	2.4937	3.0781	2.5306	4.8765	5.2008
H8	2.1722	1.0943	2.8308	2.8971	3.4996	3.0782	2.5288		1.7718	1.7643	3.8507	3.7722	4.1815
H9	2.1686	1.0941	3.4937	4.0127	4.8466	2.4940	2.4937	1.7718		1.7718	4.3703	5.3514	5.3516
H10	2.1720	1.0943	2.8311	2.8998	3.5051	2.5281	3.0781	1.7643	1.7718		3.8493	4.1894	3.7763
H11	2.2220	3.5368	1.0914	2.0582	3.2675	2.5283	2.5306	3.8507	4.3703	3.8493		3.9242	3.9259
H12	4.3525	4.2987	3.3167	2.0930	1.0881	5.2020	4.8765	3.7722	5.3514	4.1894	3.9242		1.8549
H13	4.3544	4.2981	3.3183	2.0932	1.0881	4.8835	5.2008	4.1815	5.3516	3.7763	3.9259	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.100	C1	C2	H9	110.825
C1	C2	H10	111.084	C1	C3	C4	125.793
C1	C3	H11	116.418	C2	C1	C3	114.771
C2	C1	H6	109.979	C2	C1	H7	109.986
C3	C1	H6	108.218	C3	C1	H7	108.215
C3	C4	C5	179.500	C4	C3	H11	117.788
C4	C5	H12	121.517	C4	C5	H13	121.540
H6	C1	H7	105.217	H8	C2	H9	108.122
H8	C2	H10	107.446	H9	C2	H10	108.122
H12	C5	H13	116.942

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

using model chemistry: B3PW91/6-31G**

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	-0.250
2	C	-0.396
3	C	-0.284
4	C	0.284
5	C	-0.466
6	H	0.138
7	H	0.138
8	H	0.139
9	H	0.126
10	H	0.139
11	H	0.140
12	H	0.146
13	H	0.146

	x	y	z	Total
	0.425	0.066	0.002	0.430
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	144.888
(<r²>)^1/2	12.037

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

using model chemistry: B3PW91/6-31G**

States and conformations

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