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	hartrees
Energy at 0K	-194.106894
Energy at 298.15K	-194.114269
Nuclear repulsion energy	157.266582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3021	6.97
2	A	3153	3016	26.98
3	A	3150	3014	0.89
4	A	3075	2942	15.52
5	A	3053	2921	24.56
6	A	2094	2003	26.19
7	A	1559	1491	6.97
8	A	1537	1470	0.24
9	A	1518	1452	5.35
10	A	1455	1392	10.74
11	A	1411	1350	6.94
12	A	1348	1290	5.01
13	A	1176	1125	1.00
14	A	1102	1054	3.71
15	A	1017	973	1.84
16	A	918	878	75.80
17	A	854	817	2.08
18	A	644	616	1.59
19	A	361	346	4.26
20	A	152	146	0.34
21	A	3222	3083	3.78
22	A	3153	3016	24.03
23	A	3084	2950	11.88
24	A	1553	1486	10.15
25	A	1325	1268	0.01
26	A	1135	1086	2.55
27	A	1065	1019	0.51
28	A	923	883	17.99
29	A	818	782	6.79
30	A	535	512	6.83
31	A	333	318	7.82
32	A	247	237	0.17
33	A	102	97	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.409	-1.074	0.000
C2	-1.402	0.459	0.000
C3	0.000	1.037	0.000
C4	1.088	0.317	0.000
C5	2.173	-0.404	0.000
H6	-1.937	0.836	0.881
H7	-1.937	0.836	-0.881
H8	-0.890	-1.455	-0.884
H9	-2.433	-1.457	0.000
H10	-0.890	-1.455	0.884
H11	0.083	2.122	0.000
H12	2.649	-0.719	-0.925
H13	2.649	-0.719	0.925

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5324	2.5375	2.8579	3.6440	2.1682	2.1682	1.0935	1.0933	1.0935	3.5268	4.1765	4.1765
C2	1.5324		1.5161	2.4934	3.6776	1.0974	1.0974	2.1693	2.1752	2.1693	2.2295	4.3179	4.3179
C3	2.5375	1.5161		1.3044	2.6077	2.1369	2.1369	2.7901	3.4836	2.7901	1.0886	3.3093	3.3093
C4	2.8579	2.4934	1.3044		1.3034	3.1925	3.1925	2.7993	3.9422	2.7993	2.0661	2.0890	2.0890
C5	3.6440	3.6776	2.6077	1.3034		4.3824	4.3824	3.3574	4.7247	3.3574	3.2794	1.0861	1.0861
H6	2.1682	1.0974	2.1369	3.1925	4.3824		1.7616	3.0755	2.5056	2.5188	2.5510	5.1672	4.8418
H7	2.1682	1.0974	2.1369	3.1925	4.3824	1.7616		2.5188	2.5056	3.0755	2.5510	4.8418	5.1672
H8	1.0935	2.1693	2.7901	2.7993	3.3574	3.0755	2.5188		1.7778	1.7680	3.8115	3.6150	4.0420
H9	1.0933	2.1752	3.4836	3.9422	4.7247	2.5056	2.5056	1.7778		1.7778	4.3744	5.2172	5.2172
H10	1.0935	2.1693	2.7901	2.7993	3.3574	2.5188	3.0755	1.7680	1.7778		3.8115	4.0420	3.6150
H11	3.5268	2.2295	1.0886	2.0661	3.2794	2.5510	2.5510	3.8115	4.3744	3.8115		3.9382	3.9382
H12	4.1765	4.3179	3.3093	2.0890	1.0861	5.1672	4.8418	3.6150	5.2172	4.0420	3.9382		1.8492
H13	4.1765	4.3179	3.3093	2.0890	1.0861	4.8418	5.1672	4.0420	5.2172	3.6150	3.9382	1.8492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	28.218	C1	C2	H9	28.030
C1	C2	H10	28.218	C1	C3	C4	90.236
C1	C3	H11	150.635	C2	C1	C3	33.454
C2	C1	H6	28.406	C2	C1	H7	28.406
C3	C1	H6	53.316	C3	C1	H7	53.316
C3	C4	C5	179.875	C4	C3	H11	119.129
C4	C5	H12	121.645	C4	C5	H13	121.645
H6	C1	H7	47.935	H8	C2	H9	48.309
H8	C2	H10	48.097	H9	C2	H10	48.309
H12	C5	H13	116.710

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

using model chemistry: B1B95/3-21G

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	-0.602
2	C	-0.463
3	C	-0.314
4	C	0.130
5	C	-0.514
6	H	0.225
7	H	0.225
8	H	0.215
9	H	0.204
10	H	0.215
11	H	0.229
12	H	0.225
13	H	0.225

	x	y	z	Total
	-0.368	0.002	0.000	0.368
CHELPG
AIM
ESP

	x	y	z
x	10.291	-2.314	0.000
y	-2.314	6.621	0.000
z	0.000	0.000	4.975

<r²>	141.761
(<r²>)^1/2	11.906

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

using model chemistry: B1B95/3-21G

States and conformations

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