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	hartrees
Energy at 0K	-195.008673
Energy at 298.15K	-195.015857
HF Energy	-195.008673
Nuclear repulsion energy	155.578236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3085	5.73
2	A	3070	3020	35.54
3	A	3070	3019	0.32
4	A	3068	3017	27.03
5	A	3062	3011	13.60
6	A	2992	2943	19.93
7	A	2979	2930	19.78
8	A	2953	2904	36.63
9	A	2024	1991	22.70
10	A	1485	1461	5.45
11	A	1477	1452	7.29
12	A	1467	1443	0.31
13	A	1451	1427	3.52
14	A	1393	1370	4.85
15	A	1346	1324	14.20
16	A	1316	1294	3.90
17	A	1257	1236	0.00
18	A	1137	1119	1.97
19	A	1074	1057	1.82
20	A	1070	1052	2.55
21	A	1001	984	0.02
22	A	983	966	0.69
23	A	873	858	12.68
24	A	846	832	6.40
25	A	822	808	51.60
26	A	774	761	3.79
27	A	625	614	1.22
28	A	508	499	4.96
29	A	354	348	2.72
30	A	338	332	5.02
31	A	247	243	0.09
32	A	148	145	0.21
33	A	100	98	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.387	0.504	0.000
C2	1.516	-1.023	-0.000
C3	-0.041	1.019	0.000
C4	-1.130	0.275	-0.001
C5	-2.218	-0.466	0.000
H6	1.908	0.927	-0.881
H7	1.908	0.927	0.881
H8	1.035	-1.461	0.890
H9	2.577	-1.323	-0.000
H10	1.034	-1.461	-0.889
H11	-0.159	2.113	0.000
H12	-2.696	-0.788	0.934
H13	-2.697	-0.788	-0.933

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5323	1.5182	2.5274	3.7342	1.1072	1.1072	2.1859	2.1807	2.1859	2.2310	4.3835	4.3847
C2	1.5323		2.5675	2.9473	3.7762	2.1748	2.1748	1.1026	1.1026	1.1026	3.5547	4.3211	4.3223
C3	1.5182	2.5675		1.3181	2.6357	2.1410	2.1409	2.8456	3.5128	2.8454	1.1004	3.3442	3.3453
C4	2.5274	2.9473	1.3181		1.3175	3.2292	3.2294	2.9143	4.0370	2.9134	2.0780	2.1112	2.1114
C5	3.7342	3.7762	2.6357	1.3175		4.4438	4.4436	3.5164	4.8718	3.5159	3.3007	1.0971	1.0971
H6	1.1072	2.1748	2.1410	3.2292	4.4438		1.7619	3.0983	2.5072	2.5429	2.5406	5.2375	4.9148
H7	1.1072	2.1748	2.1409	3.2294	4.4436	1.7619		2.5426	2.5075	3.0983	2.5404	4.9131	5.2385
H8	2.1859	1.1026	2.8456	2.9143	3.5164	3.0983	2.5426		1.7861	1.7789	3.8714	3.7913	4.2077
H9	2.1807	1.1026	3.5128	4.0370	4.8718	2.5072	2.5075	1.7861		1.7861	4.3922	5.3821	5.3832
H10	2.1859	1.1026	2.8454	2.9134	3.5159	2.5429	3.0983	1.7789	1.7861		3.8712	4.2062	3.7921
H11	2.2310	3.5547	1.1004	2.0780	3.3007	2.5406	2.5404	3.8714	4.3922	3.8712		3.9651	3.9661
H12	4.3835	4.3211	3.3442	2.1112	1.0971	5.2375	4.9131	3.7913	5.3821	4.2062	3.9651		1.8671
H13	4.3847	4.3223	3.3453	2.1114	1.0971	4.9148	5.2385	4.2077	5.3832	3.7921	3.9661	1.8671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.070	C1	C2	H9	110.658
C1	C2	H10	111.070	C1	C3	C4	125.875
C1	C3	H11	115.944	C2	C1	C3	114.637
C2	C1	H6	109.920	C2	C1	H7	109.919
C3	C1	H6	108.257	C3	C1	H7	108.248
C3	C4	C5	179.918	C4	C3	H11	118.181
C4	C5	H12	121.669	C4	C5	H13	121.692
H6	C1	H7	105.438	H8	C2	H9	108.182
H8	C2	H10	107.549	H9	C2	H10	108.183
H12	C5	H13	116.638

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

using model chemistry: PBEPBEultrafine/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	-0.306
2	C	-0.487
3	C	-0.328
4	C	0.367
5	C	-0.567
6	H	0.164
7	H	0.164
8	H	0.167
9	H	0.156
10	H	0.167
11	H	0.160
12	H	0.171
13	H	0.171

	x	y	z	Total
	-0.437	0.072	0.000	0.443
CHELPG
AIM
ESP

	x	y	z
x	11.234	-2.369	-0.002
y	-2.369	7.407	0.001
z	-0.002	0.001	5.562

<r²>	146.192
(<r²>)^1/2	12.091

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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