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	hartrees
Energy at 0K	-194.659576
Energy at 298.15K	-194.666965
HF Energy	-193.946082
Nuclear repulsion energy	157.092455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3319	3102	3.24
2	A	3237	3025	24.55
3	A	3235	3023	27.57
4	A	3227	3016	3.68
5	A	3226	3014	7.88
6	A	3160	2953	18.16
7	A	3137	2932	16.73
8	A	3115	2911	32.44
9	A	2076	1940	9.92
10	A	1564	1461	3.55
11	A	1558	1456	5.76
12	A	1546	1445	0.09
13	A	1529	1429	1.10
14	A	1470	1374	3.31
15	A	1415	1322	14.89
16	A	1386	1295	0.53
17	A	1328	1240	0.05
18	A	1177	1100	0.89
19	A	1142	1067	1.88
20	A	1124	1050	2.73
21	A	1050	981	0.15
22	A	1022	955	0.35
23	A	925	865	12.90
24	A	890	832	20.63
25	A	878	820	31.11
26	A	816	763	2.33
27	A	641	599	1.62
28	A	528	493	4.80
29	A	367	343	2.44
30	A	334	312	4.35
31	A	274	256	0.03
32	A	155	145	0.17
33	A	93	87	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.386	0.489	-0.000
C2	1.462	-1.029	0.000
C3	-0.022	1.028	0.001
C4	-1.104	0.284	-0.001
C5	-2.189	-0.455	0.000
H6	1.909	0.888	-0.872
H7	1.910	0.889	0.871
H8	0.970	-1.440	0.879
H9	2.497	-1.363	-0.001
H10	0.968	-1.440	-0.877
H11	-0.140	2.107	0.002
H12	-2.652	-0.772	0.924
H13	-2.655	-0.771	-0.923

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5203	1.5073	2.4983	3.6969	1.0925	1.0925	2.1603	2.1600	2.1604	2.2232	4.3301	4.3316
C2	1.5203		2.5364	2.8824	3.6953	2.1534	2.1532	1.0877	1.0878	1.0876	3.5211	4.2243	4.2266
C3	1.5073	2.5364		1.3131	2.6254	2.1242	2.1240	2.8006	3.4730	2.8007	1.0851	3.3181	3.3195
C4	2.4983	2.8824	1.3131		1.3123	3.1947	3.1958	2.8364	3.9600	2.8348	2.0620	2.0896	2.0898
C5	3.6969	3.6953	2.6254	1.3123		4.3998	4.4006	3.4229	4.7729	3.4214	3.2801	1.0811	1.0811
H6	1.0925	2.1534	2.1242	3.1947	4.3998		1.7431	3.0608	2.4843	2.5115	2.5394	5.1759	4.8564
H7	1.0925	2.1532	2.1240	3.1958	4.4006	1.7431		2.5111	2.4843	3.0607	2.5380	4.8558	5.1779
H8	2.1603	1.0877	2.8006	2.8364	3.4229	3.0608	2.5111		1.7643	1.7563	3.8177	3.6831	4.1023
H9	2.1600	1.0878	3.4730	3.9600	4.7729	2.4843	2.4843	1.7643		1.7643	4.3578	5.2650	5.2670
H10	2.1604	1.0876	2.8007	2.8348	3.4214	2.5115	3.0607	1.7563	1.7643		3.8187	4.0986	3.6844
H11	2.2232	3.5211	1.0851	2.0620	3.2801	2.5394	2.5380	3.8177	4.3578	3.8187		3.9304	3.9320
H12	4.3301	4.2243	3.3181	2.0896	1.0811	5.1759	4.8558	3.6831	5.2650	4.0986	3.9304		1.8467
H13	4.3316	4.2266	3.3195	2.0898	1.0811	4.8564	5.1779	4.1023	5.2670	3.6844	3.9320	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.768	C1	C2	H9	110.736
C1	C2	H10	110.772	C1	C3	C4	124.554
C1	C3	H11	117.165	C2	C1	C3	113.809
C2	C1	H6	109.927	C2	C1	H7	109.914
C3	C1	H6	108.531	C3	C1	H7	108.512
C3	C4	C5	179.743	C4	C3	H11	118.282
C4	C5	H12	121.334	C4	C5	H13	121.351
H6	C1	H7	105.826	H8	C2	H9	108.391
H8	C2	H10	107.679	H9	C2	H10	108.391
H12	C5	H13	117.315

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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