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	hartrees
Energy at 0K	-194.745494
Energy at 298.15K	-194.753025
HF Energy	-193.983385
Nuclear repulsion energy	155.432682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3105	13.18
2	A	3189	3020	3.75
3	A	3176	3008	3.76
4	A	3070	2907	20.77
5	A	1710	1619	0.72
6	A	1521	1441	9.13
7	A	1470	1392	0.00
8	A	1331	1261	0.16
9	A	1288	1220	0.01
10	A	1097	1039	2.07
11	A	1022	968	19.67
12	A	934	885	3.09
13	A	907	859	46.90
14	A	687	651	12.23
15	A	376	356	0.32
16	A	309	293	0.32
17	A	87	82	0.03
18	A	3278	3105	16.71
19	A	3188	3019	10.00
20	A	3177	3009	21.52
21	A	3125	2959	11.91
22	A	1699	1609	14.67
23	A	1473	1395	5.40
24	A	1340	1269	0.44
25	A	1318	1249	1.34
26	A	1196	1133	3.05
27	A	1021	967	22.69
28	A	989	937	3.46
29	A	910	862	6.25
30	A	905	857	43.34
31	A	608	576	14.43
32	A	459	435	2.12
33	A	99	93	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.698
C2	0.000	1.238	-0.157
C3	0.000	-1.238	-0.157
C4	1.001	2.124	-0.209
C5	-1.001	-2.124	-0.209
H6	-0.883	-0.009	1.347
H7	0.883	0.009	1.347
H8	-0.877	1.381	-0.788
H9	0.877	-1.381	-0.788
H10	0.958	2.991	-0.859
H11	-0.958	-2.991	-0.859
H12	1.892	2.008	0.402
H13	-1.892	-2.008	0.402

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5043	1.5043	2.5176	2.5176	1.0963	1.0963	2.2098	2.2098	3.5058	3.5058	2.7742	2.7742
C2	1.5043		2.4752	1.3387	3.5084	2.1441	2.1339	1.0897	2.8325	2.1181	4.3926	2.1176	3.7978
C3	1.5043	2.4752		3.5084	1.3387	2.1339	2.1441	2.8325	1.0897	4.3926	2.1181	3.7978	2.1176
C4	2.5176	1.3387	3.5084		4.6973	3.2441	2.6290	2.1016	3.5550	1.0845	5.5167	1.0862	5.0811
C5	2.5176	3.5084	1.3387	4.6973		2.6290	3.2441	3.5550	2.1016	5.5167	1.0845	5.0811	1.0862
H6	1.0963	2.1441	2.1339	3.2441	2.6290		1.7666	2.5475	3.0887	4.1545	3.7107	3.5579	2.4300
H7	1.0963	2.1339	2.1441	2.6290	3.2441	1.7666		3.0887	2.5475	3.7107	4.1545	2.4300	3.5579
H8	2.2098	1.0897	2.8325	2.1016	3.5550	2.5475	3.0887		3.2717	2.4428	4.3735	3.0782	3.7320
H9	2.2098	2.8325	1.0897	3.5550	2.1016	3.0887	2.5475	3.2717		4.3735	2.4428	3.7320	3.0782
H10	3.5058	2.1181	4.3926	1.0845	5.5167	4.1545	3.7107	2.4428	4.3735		6.2822	1.8521	5.8909
H11	3.5058	4.3926	2.1181	5.5167	1.0845	3.7107	4.1545	4.3735	2.4428	6.2822		5.8909	1.8521
H12	2.7742	2.1176	3.7978	1.0862	5.0811	3.5579	2.4300	3.0782	3.7320	1.8521	5.8909		5.5169
H13	2.7742	3.7978	2.1176	5.0811	1.0862	2.4300	3.5579	3.7320	3.0782	5.8909	1.8521	5.5169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.539	C1	C2	H8	115.921
C1	C3	C5	124.539	C1	C3	H9	115.921
C2	C1	C3	110.713	C2	C1	H6	110.077
C2	C1	H7	109.276	C2	C4	H10	121.528
C2	C4	H12	121.344	C3	C1	H6	109.276
C3	C1	H7	110.077	C3	C5	H11	121.528
C3	C5	H13	121.344	C4	C2	H8	119.518
C5	C3	H9	119.518	H6	C1	H7	107.360
H10	C4	H12	117.128	H11	C5	H13	117.128

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

using model chemistry: MP2=FULL/6-311G*

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	-0.476
2	C	-0.184
3	C	-0.184
4	C	-0.450
5	C	-0.450
6	H	0.225
7	H	0.225
8	H	0.212
9	H	0.212
10	H	0.221
11	H	0.221
12	H	0.213
13	H	0.213

	x	y	z
x	8.257	2.698	0.000
y	2.698	9.711	0.000
z	0.000	0.000	5.900

<r²>	156.980
(<r²>)^1/2	12.529

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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