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	hartrees
Energy at 0K	-195.231412
Energy at 298.15K	-195.238730
Nuclear repulsion energy	156.737212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3086	2.98
2	A	3136	3015	5.92
3	A	3134	3013	10.00
4	A	3131	3010	24.47
5	A	3131	3010	26.09
6	A	3050	2933	19.00
7	A	3049	2931	16.56
8	A	3020	2903	34.70
9	A	2080	1999	28.57
10	A	1496	1438	5.53
11	A	1487	1430	6.66
12	A	1486	1429	0.76
13	A	1467	1411	2.94
14	A	1408	1354	4.18
15	A	1367	1315	14.38
16	A	1341	1289	1.94
17	A	1281	1232	0.04
18	A	1157	1112	1.71
19	A	1097	1055	2.31
20	A	1089	1047	2.67
21	A	1017	977	0.14
22	A	999	961	0.61
23	A	907	872	11.82
24	A	871	838	46.82
25	A	858	825	3.77
26	A	787	756	2.94
27	A	639	615	2.33
28	A	527	507	3.83
29	A	360	346	2.82
30	A	345	332	5.34
31	A	245	235	0.08
32	A	150	145	0.22
33	A	104	100	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.373	0.504	0.000
C2	1.509	-1.013	-0.000
C3	-0.048	1.010	-0.000
C4	-1.121	0.269	-0.001
C5	-2.197	-0.465	0.000
H6	1.890	0.928	-0.873
H7	1.890	0.928	0.873
H8	1.032	-1.451	0.882
H9	2.563	-1.309	0.000
H10	1.032	-1.450	-0.882
H11	-0.175	2.093	0.000
H12	-2.667	-0.785	0.928
H13	-2.669	-0.785	-0.925

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5231	1.5084	2.5050	3.6998	1.0992	1.0992	2.1715	2.1685	2.1714	2.2189	4.3412	4.3433
C2	1.5231		2.5527	2.9255	3.7467	2.1617	2.1617	1.0943	1.0941	1.0943	3.5336	4.2842	4.2861
C3	1.5084	2.5527		1.3042	2.6072	2.1266	2.1265	2.8282	3.4917	2.8281	1.0908	3.3081	3.3097
C4	2.5050	2.9255	1.3042		1.3030	3.2028	3.2030	2.8929	4.0069	2.8925	2.0551	2.0889	2.0891
C5	3.6998	3.7467	2.6072	1.3030		4.4055	4.4049	3.4893	4.8340	3.4899	3.2612	1.0874	1.0874
H6	1.0992	2.1617	2.1266	3.2028	4.4055		1.7459	3.0777	2.4937	2.5282	2.5269	5.1904	4.8711
H7	1.0992	2.1617	2.1265	3.2030	4.4049	1.7459		2.5281	2.4938	3.0776	2.5267	4.8680	5.1917
H8	2.1715	1.0943	2.8282	2.8929	3.4893	3.0777	2.5281		1.7721	1.7643	3.8464	3.7587	4.1724
H9	2.1685	1.0941	3.4917	4.0069	4.8340	2.4937	2.4938	1.7721		1.7721	4.3672	5.3371	5.3390
H10	2.1714	1.0943	2.8281	2.8925	3.4899	2.5282	3.0776	1.7643	1.7721		3.8464	4.1719	3.7613
H11	2.2189	3.5336	1.0908	2.0551	3.2612	2.5269	2.5267	3.8464	4.3672	3.8464		3.9183	3.9199
H12	4.3412	4.2842	3.3081	2.0889	1.0874	5.1904	4.8680	3.7587	5.3371	4.1719	3.9183		1.8528
H13	4.3433	4.2861	3.3097	2.0891	1.0874	4.8711	5.1917	4.1724	5.3390	3.7613	3.9199	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.064	C1	C2	H9	110.836
C1	C2	H10	111.063	C1	C3	C4	125.755
C1	C3	H11	116.315	C2	C1	C3	114.720
C2	C1	H6	109.994	C2	C1	H7	109.994
C3	C1	H6	108.262	C3	C1	H7	108.256
C3	C4	C5	179.624	C4	C3	H11	117.930
C4	C5	H12	121.565	C4	C5	H13	121.586
H6	C1	H7	105.159	H8	C2	H9	108.148
H8	C2	H10	107.444	H9	C2	H10	108.148
H12	C5	H13	116.849

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.254
2	C	-0.449
3	C	-0.322
4	C	0.412
5	C	-0.544
6	H	0.138
7	H	0.138
8	H	0.148
9	H	0.136
10	H	0.148
11	H	0.139
12	H	0.156
13	H	0.155

	x	y	z	Total
	0.429	0.072	0.001	0.435
CHELPG
AIM
ESP

	x	y	z
x	11.253	2.210	-0.001
y	2.210	7.699	-0.007
z	-0.001	-0.007	5.818

<r²>	144.294
(<r²>)^1/2	12.012

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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