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	hartrees
Energy at 0K	-193.992057
Energy at 298.15K	-193.999464
HF Energy	-193.992057
Nuclear repulsion energy	156.989363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3042	6.31
2	A'	3154	3038	25.81
3	A'	3152	3036	0.81
4	A'	3076	2963	15.11
5	A'	3054	2942	24.12
6	A'	2102	2025	26.60
7	A'	1564	1506	7.52
8	A'	1540	1483	0.25
9	A'	1521	1465	6.15
10	A'	1461	1407	11.76
11	A'	1417	1365	6.76
12	A'	1356	1306	4.92
13	A'	1183	1139	1.12
14	A'	1112	1071	3.74
15	A'	1024	986	1.93
16	A'	918	884	78.46
17	A'	858	826	2.25
18	A'	648	624	1.69
19	A'	369	356	4.33
20	A'	154	148	0.40
21	A"	3224	3106	3.17
22	A"	3156	3040	22.11
23	A"	3084	2971	11.41
24	A"	1559	1502	10.21
25	A"	1332	1283	0.03
26	A"	1141	1099	2.76
27	A"	1069	1030	0.69
28	A"	927	893	18.24
29	A"	821	791	7.55
30	A"	536	516	6.75
31	A"	331	319	8.12
32	A"	257	248	0.11
33	A"	100	97	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.401	0.455	0.000
C2	-1.423	-1.077	0.000
C3	0.000	1.031	0.000
C4	1.093	0.317	0.000
C5	2.187	-0.393	0.000
H6	-1.936	0.836	0.882
H7	-1.936	0.836	-0.882
H8	-0.909	-1.466	-0.886
H9	-2.453	-1.450	0.000
H10	-0.909	-1.466	0.886
H11	0.079	2.119	0.000
H12	2.666	-0.703	-0.926
H13	2.666	-0.703	0.926

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5320	1.5154	2.4979	3.6867	1.0995	1.0995	2.1715	2.1750	2.1715	2.2275	4.3287	4.3287
C2	1.5320		2.5435	2.8763	3.6736	2.1683	2.1683	1.0952	1.0951	1.0952	3.5313	4.2085	4.2085
C3	1.5154	2.5435		1.3051	2.6094	2.1366	2.1366	2.8010	3.4884	2.8010	1.0904	3.3122	3.3122
C4	2.4979	2.8763	1.3051		1.3042	3.1972	3.1972	2.8233	3.9613	2.8233	2.0666	2.0911	2.0911
C5	3.6867	3.6736	2.6094	1.3042		4.3916	4.3916	3.3935	4.7580	3.3935	3.2783	1.0877	1.0877
H6	1.0995	2.1683	2.1366	3.1972	4.3916		1.7633	3.0786	2.5034	2.5209	2.5468	5.1783	4.8527
H7	1.0995	2.1683	2.1366	3.1972	4.3916	1.7633		2.5209	2.5034	3.0786	2.5468	4.8527	5.1783
H8	2.1715	1.0952	2.8010	2.8233	3.3935	3.0786	2.5209		1.7799	1.7710	3.8223	3.6550	4.0791
H9	2.1750	1.0951	3.4884	3.9613	4.7580	2.5034	2.5034	1.7799		1.7799	4.3753	5.2546	5.2546
H10	2.1715	1.0952	2.8010	2.8233	3.3935	2.5209	3.0786	1.7710	1.7799		3.8223	4.0791	3.6550
H11	2.2275	3.5313	1.0904	2.0666	3.2783	2.5468	2.5468	3.8223	4.3753	3.8223		3.9380	3.9380
H12	4.3287	4.2085	3.3122	2.0911	1.0877	5.1783	4.8527	3.6550	5.2546	4.0791	3.9380		1.8518
H13	4.3287	4.2085	3.3122	2.0911	1.0877	4.8527	5.1783	4.0791	5.2546	3.6550	3.9380	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.388	C1	C2	H9	110.670
C1	C2	H10	110.388	C1	C3	C4	124.490
C1	C3	H11	116.542	C2	C1	C3	113.161
C2	C1	H6	109.879	C2	C1	H7	109.879
C3	C1	H6	108.543	C3	C1	H7	108.543
C3	C4	C5	179.857	C4	C3	H11	118.968
C4	C5	H12	121.650	C4	C5	H13	121.650
H6	C1	H7	106.612	H8	C2	H9	108.708
H8	C2	H10	107.906	H9	C2	H10	108.708
H12	C5	H13	116.699

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

using model chemistry: HSEh1PBE/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	-0.477
2	C	-0.624
3	C	-0.324
4	C	0.140
5	C	-0.534
6	H	0.231
7	H	0.231
8	H	0.223
9	H	0.211
10	H	0.223
11	H	0.236
12	H	0.232
13	H	0.232

	x	y	z	Total
	-0.377	0.008	0.000	0.377
CHELPG
AIM
ESP

	x	y	z
x	10.364	-2.316	0.000
y	-2.316	6.575	0.000
z	0.000	0.000	4.966

<r²>	142.682
(<r²>)^1/2	11.945

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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