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	hartrees
Energy at 0K	-194.006270
Energy at 298.15K	-194.013953
HF Energy	-194.006270
Nuclear repulsion energy	157.341911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2963	7.86
2	A'	3272	2960	7.05
3	A'	3221	2913	52.34
4	A'	3164	2862	24.11
5	A'	3147	2847	48.46
6	A'	2182	1973	68.32
7	A'	1619	1465	3.96
8	A'	1611	1458	2.66
9	A'	1600	1447	3.01
10	A'	1543	1396	3.60
11	A'	1495	1352	23.85
12	A'	1461	1322	0.70
13	A'	1227	1110	1.28
14	A'	1175	1063	4.02
15	A'	1061	960	0.14
16	A'	1000	905	58.57
17	A'	893	808	1.78
18	A'	686	620	7.63
19	A'	394	356	3.95
20	A'	166	150	0.50
21	A"	3348	3029	3.05
22	A"	3227	2920	46.17
23	A"	3165	2863	18.92
24	A"	1611	1458	7.00
25	A"	1399	1265	0.40
26	A"	1207	1092	3.92
27	A"	1117	1010	2.40
28	A"	994	899	16.83
29	A"	850	769	2.19
30	A"	579	524	2.57
31	A"	372	336	9.67
32	A"	275	249	0.00
33	A"	114	103	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.394	0.419	0.000
C2	-1.466	-1.101	0.000
C3	0.000	1.000	0.000
C4	1.108	0.333	0.000
C5	2.224	-0.322	0.000
H6	-1.920	0.810	0.866
H7	-1.920	0.810	-0.866
H8	-0.982	-1.517	-0.875
H9	-2.499	-1.427	0.000
H10	-0.982	-1.517	0.875
H11	0.071	2.075	0.000
H12	2.703	-0.603	-0.920
H13	2.703	-0.603	0.920

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5221	1.5103	2.5033	3.6929	1.0862	1.0862	2.1646	2.1517	2.1646	2.2107	4.3214	4.3214
C2	1.5221		2.5617	2.9459	3.7708	2.1472	2.1472	1.0831	1.0835	1.0831	3.5281	4.2977	4.2977
C3	1.5103	2.5617		1.2928	2.5866	2.1150	2.1150	2.8398	3.4835	2.8398	1.0773	3.2738	3.2738
C4	2.5033	2.9459	1.2928		1.2939	3.1851	3.1851	2.9247	4.0131	2.9247	2.0270	2.0653	2.0653
C5	3.6929	3.7708	2.5866	1.2939		4.3820	4.3820	3.5312	4.8503	3.5312	3.2213	1.0743	1.0743
H6	1.0862	2.1472	2.1150	3.1851	4.3820		1.7325	3.0544	2.4681	2.5094	2.5126	5.1532	4.8341
H7	1.0862	2.1472	2.1150	3.1851	4.3820	1.7325		2.5094	2.4681	3.0544	2.5126	4.8341	5.1532
H8	2.1646	1.0831	2.8398	2.9247	3.5312	3.0544	2.5094		1.7538	1.7503	3.8439	3.7966	4.1992
H9	2.1517	1.0835	3.4835	4.0131	4.8503	2.4681	2.4681	1.7538		1.7538	4.3437	5.3464	5.3464
H10	2.1646	1.0831	2.8398	2.9247	3.5312	2.5094	3.0544	1.7503	1.7538		3.8439	4.1992	3.7966
H11	2.2107	3.5281	1.0773	2.0270	3.2213	2.5126	2.5126	3.8439	4.3437	3.8439		3.8653	3.8653
H12	4.3214	4.2977	3.2738	2.0653	1.0743	5.1532	4.8341	3.7966	5.3464	4.1992	3.8653		1.8393
H13	4.3214	4.2977	3.2738	2.0653	1.0743	4.8341	5.1532	4.1992	5.3464	3.7966	3.8653	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.261	C1	C2	H9	110.205
C1	C2	H10	111.261	C1	C3	C4	126.345
C1	C3	H11	116.377	C2	C1	C3	115.298
C2	C1	H6	109.684	C2	C1	H7	109.684
C3	C1	H6	107.973	C3	C1	H7	107.973
C3	C4	C5	179.341	C4	C3	H11	117.279
C4	C5	H12	121.127	C4	C5	H13	121.127
H6	C1	H7	105.789	H8	C2	H9	108.095
H8	C2	H10	107.799	H9	C2	H10	108.095
H12	C5	H13	117.745

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.765
2	C	-1.036
3	C	-0.248
4	C	1.942
5	C	-2.147
6	H	0.327
7	H	0.327
8	H	0.397
9	H	0.271
10	H	0.397
11	H	0.299
12	H	0.119
13	H	0.119

	x	y	z	Total
	-0.521	0.028	0.000	0.521
CHELPG
AIM
ESP

	x	y	z
x	12.465	-1.726	0.000
y	-1.726	8.657	0.000
z	0.000	0.000	6.945

<r²>	144.896
(<r²>)^1/2	12.037

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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