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	hartrees
Energy at 0K	-194.631197
Energy at 298.15K	-194.638730
HF Energy	-193.946715
Nuclear repulsion energy	154.909292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3090	16.94
2	A	3187	3016	1.91
3	A	3174	3004	8.06
4	A	3057	2894	21.04
5	A	1759	1665	0.40
6	A	1535	1453	6.05
7	A	1490	1410	0.04
8	A	1350	1278	0.01
9	A	1296	1226	0.04
10	A	1115	1055	1.67
11	A	1030	975	14.02
12	A	942	892	32.78
13	A	937	887	7.17
14	A	685	649	8.03
15	A	379	359	0.45
16	A	303	287	0.16
17	A	87	83	0.01
18	A	3265	3090	20.74
19	A	3186	3016	8.60
20	A	3174	3004	26.02
21	A	3102	2936	15.87
22	A	1751	1657	8.36
23	A	1497	1417	3.40
24	A	1364	1291	0.17
25	A	1339	1267	3.93
26	A	1206	1141	2.25
27	A	1031	976	16.51
28	A	998	945	2.93
29	A	941	891	33.57
30	A	921	871	6.17
31	A	614	581	10.15
32	A	459	435	2.12
33	A	96	91	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.667
C2	0.000	1.249	-0.180
C3	0.000	-1.249	-0.180
C4	0.969	2.170	-0.175
C5	-0.969	-2.170	-0.175
H6	-0.884	-0.008	1.321
H7	0.884	0.008	1.321
H8	-0.858	1.372	-0.844
H9	0.858	-1.372	-0.844
H10	0.925	3.051	-0.812
H11	-0.925	-3.051	-0.812
H12	1.842	2.079	0.469
H13	-1.842	-2.079	0.469

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5094	1.5094	2.5209	2.5209	1.0999	1.0999	2.2141	2.2141	3.5141	3.5141	2.7843	2.7843
C2	1.5094		2.4988	1.3361	3.5537	2.1488	2.1391	1.0920	2.8374	2.1213	4.4437	2.1217	3.8587
C3	1.5094	2.4988		3.5537	1.3361	2.1391	2.1488	2.8374	1.0920	4.4437	2.1213	3.8587	2.1217
C4	2.5209	1.3361	3.5537		4.7522	3.2274	2.6303	2.1023	3.6063	1.0876	5.5897	1.0892	5.1345
C5	2.5209	3.5537	1.3361	4.7522		2.6303	3.2274	3.6063	2.1023	5.5897	1.0876	5.1345	1.0892
H6	1.0999	2.1488	2.1391	3.2274	2.6303		1.7681	2.5681	3.0958	4.1450	3.7158	3.5372	2.4351
H7	1.0999	2.1391	2.1488	2.6303	3.2274	1.7681		3.0958	2.5681	3.7158	4.1450	2.4351	3.5372
H8	2.2141	1.0920	2.8374	2.1023	3.6063	2.5681	3.0958		3.2371	2.4493	4.4237	3.0844	3.8212
H9	2.2141	2.8374	1.0920	3.6063	2.1023	3.0958	2.5681	3.2371		4.4237	2.4493	3.8212	3.0844
H10	3.5141	2.1213	4.4437	1.0876	5.5897	4.1450	3.7158	2.4493	4.4237		6.3759	1.8508	5.9673
H11	3.5141	4.4437	2.1213	5.5897	1.0876	3.7158	4.1450	4.4237	2.4493	6.3759		5.9673	1.8508
H12	2.7843	2.1217	3.8587	1.0892	5.1345	3.5372	2.4351	3.0844	3.8212	1.8508	5.9673		5.5545
H13	2.7843	3.8587	2.1217	5.1345	1.0892	2.4351	3.5372	3.8212	3.0844	5.9673	1.8508	5.5545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.626	C1	C2	H8	115.743
C1	C3	C5	124.626	C1	C3	H9	115.743
C2	C1	C3	111.740	C2	C1	H6	109.886
C2	C1	H7	109.120	C2	C4	H10	121.809
C2	C4	H12	121.717	C3	C1	H6	109.120
C3	C1	H7	109.886	C3	C5	H11	121.809
C3	C5	H13	121.717	C4	C2	H8	119.624
C5	C3	H9	119.624	H6	C1	H7	106.973
H10	C4	H12	116.474	H11	C5	H13	116.474

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

using model chemistry: CCD/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	-0.386
2	C	-0.121
3	C	-0.121
4	C	-0.399
5	C	-0.399
6	H	0.179
7	H	0.179
8	H	0.187
9	H	0.187
10	H	0.177
11	H	0.177
12	H	0.171
13	H	0.171

<r²>	158.881
(<r²>)^1/2	12.605

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

using model chemistry: CCD/6-31G*

States and conformations

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