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	hartrees
Energy at 0K	-195.045806
Energy at 298.15K	-195.053345
HF Energy	-194.834278
Nuclear repulsion energy	155.110407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3106	17.30
2	A	3193	3030	2.32
3	A	3182	3021	7.94
4	A	3056	2901	22.98
5	A	1737	1649	0.51
6	A	1523	1446	5.28
7	A	1485	1410	0.05
8	A	1343	1275	0.02
9	A	1289	1223	0.08
10	A	1105	1049	1.62
11	A	1041	988	11.15
12	A	943	895	36.05
13	A	930	883	4.51
14	A	685	651	7.90
15	A	375	356	0.44
16	A	303	288	0.11
17	A	89	85	0.01
18	B	3272	3106	21.45
19	B	3192	3030	9.52
20	B	3182	3021	28.91
21	B	3100	2942	16.94
22	B	1725	1637	14.27
23	B	1489	1413	2.57
24	B	1356	1287	0.52
25	B	1331	1263	6.20
26	B	1194	1134	2.70
27	B	1043	990	14.89
28	B	986	936	2.23
29	B	942	894	33.92
30	B	915	868	7.89
31	B	617	586	9.98
32	B	458	435	2.65
33	B	103	97	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.669
C2	0.000	1.249	-0.177
C3	0.000	-1.249	-0.177
C4	0.970	2.166	-0.179
C5	-0.970	-2.166	-0.179
H6	-0.883	-0.010	1.321
H7	0.883	0.010	1.321
H8	-0.859	1.373	-0.834
H9	0.859	-1.373	-0.834
H10	0.924	3.044	-0.815
H11	-0.924	-3.044	-0.815
H12	1.844	2.072	0.459
H13	-1.844	-2.072	0.459

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5078	1.5078	2.5203	2.5203	1.0973	1.0973	2.2095	2.2095	3.5100	3.5100	2.7814	2.7814
C2	1.5078		2.4972	1.3350	3.5498	2.1458	2.1340	1.0887	2.8362	2.1175	4.4369	2.1168	3.8509
C3	1.5078	2.4972		3.5498	1.3350	2.1340	2.1458	2.8362	1.0887	4.4369	2.1175	3.8509	2.1168
C4	2.5203	1.3350	3.5498		4.7466	3.2276	2.6280	2.0976	3.6012	1.0846	5.5797	1.0863	5.1269
C5	2.5203	3.5498	1.3350	4.7466		2.6280	3.2276	3.6012	2.0976	5.5797	1.0846	5.1269	1.0863
H6	1.0973	2.1458	2.1340	3.2276	2.6280		1.7654	2.5607	3.0876	4.1413	3.7103	3.5370	2.4326
H7	1.0973	2.1340	2.1458	2.6280	3.2276	1.7654		3.0876	2.5607	3.7103	4.1413	2.4326	3.5370
H8	2.2095	1.0887	2.8362	2.0976	3.6012	2.5607	3.0876		3.2392	2.4429	4.4176	3.0761	3.8096
H9	2.2095	2.8362	1.0887	3.6012	2.0976	3.0876	2.5607	3.2392		4.4176	2.4429	3.8096	3.0761
H10	3.5100	2.1175	4.4369	1.0846	5.5797	4.1413	3.7103	2.4429	4.4176		6.3618	1.8476	5.9543
H11	3.5100	4.4369	2.1175	5.5797	1.0846	3.7103	4.1413	4.4176	2.4429	6.3618		5.9543	1.8476
H12	2.7814	2.1168	3.8509	1.0863	5.1269	3.5370	2.4326	3.0761	3.8096	1.8476	5.9543		5.5471
H13	2.7814	3.8509	2.1168	5.1269	1.0863	2.4326	3.5370	3.8096	3.0761	5.9543	1.8476	5.5471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.780	C1	C2	H8	115.689
C1	C3	C5	124.780	C1	C3	H9	115.689
C2	C1	C3	111.810	C2	C1	H6	109.915
C2	C1	H7	108.989	C2	C4	H10	121.781
C2	C4	H12	121.567	C3	C1	H6	108.989
C3	C1	H7	109.915	C3	C5	H11	121.781
C3	C5	H13	121.567	C4	C2	H8	119.522
C5	C3	H9	119.522	H6	C1	H7	107.110
H10	C4	H12	116.651	H11	C5	H13	116.651

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: B2PLYP/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	-0.368
2	C	-0.076
3	C	-0.076
4	C	-0.366
5	C	-0.366
6	H	0.162
7	H	0.162
8	H	0.156
9	H	0.156
10	H	0.157
11	H	0.157
12	H	0.151
13	H	0.151

	x	y	z
x	7.783	2.991	0.000
y	2.991	9.633	0.000
z	0.000	0.000	5.321

<r²>	158.453
(<r²>)^1/2	12.588

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)