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	hartrees
Energy at 0K	-194.374659
Energy at 298.15K	-194.382144
HF Energy	-193.872124
Nuclear repulsion energy	153.231894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3077	25.86
2	A	3129	3002	1.91
3	A	3114	2988	11.35
4	A	2987	2866	26.79
5	A	1714	1644	0.24
6	A	1534	1472	6.63
7	A	1499	1438	0.12
8	A	1353	1299	0.00
9	A	1289	1237	0.00
10	A	1111	1066	0.83
11	A	1013	972	16.19
12	A	944	906	39.41
13	A	922	884	3.86
14	A	670	643	7.85
15	A	379	364	0.40
16	A	297	285	0.23
17	A	83	80	0.02
18	A	3207	3077	32.04
19	A	3128	3001	10.59
20	A	3114	2988	35.89
21	A	3027	2905	21.55
22	A	1704	1635	5.98
23	A	1498	1437	2.52
24	A	1361	1306	0.11
25	A	1351	1297	2.21
26	A	1195	1147	1.55
27	A	1014	973	17.36
28	A	982	942	3.93
29	A	944	906	35.67
30	A	922	885	6.18
31	A	602	577	10.93
32	A	454	436	1.52
33	A	83	80	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.663
C2	0.000	1.268	-0.188
C3	0.000	-1.268	-0.188
C4	0.971	2.208	-0.168
C5	-0.971	-2.208	-0.168
H6	-0.889	-0.009	1.323
H7	0.889	0.009	1.323
H8	-0.859	1.384	-0.861
H9	0.859	-1.384	-0.861
H10	0.930	3.098	-0.801
H11	-0.930	-3.098	-0.801
H12	1.844	2.122	0.487
H13	-1.844	-2.122	0.487

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5275	1.5275	2.5511	2.5511	1.1070	1.1070	2.2314	2.2314	3.5504	3.5504	2.8165	2.8165
C2	1.5275		2.5359	1.3514	3.6088	2.1692	2.1590	1.0973	2.8680	2.1421	4.5055	2.1412	3.9175
C3	1.5275	2.5359		3.6088	1.3514	2.1590	2.1692	2.8680	1.0973	4.5055	2.1421	3.9175	2.1412
C4	2.5511	1.3514	3.6088		4.8236	3.2550	2.6584	2.1228	3.6603	1.0927	5.6713	1.0948	5.2055
C5	2.5511	3.6088	1.3514	4.8236		2.6584	3.2550	3.6603	2.1228	5.6713	1.0927	5.2055	1.0948
H6	1.1070	2.1692	2.1590	3.2550	2.6584		1.7776	2.5913	3.1177	4.1798	3.7491	3.5643	2.4650
H7	1.1070	2.1590	2.1692	2.6584	3.2550	1.7776		3.1177	2.5913	3.7491	4.1798	2.4650	3.5643
H8	2.2314	1.0973	2.8680	2.1228	3.6603	2.5913	3.1177		3.2583	2.4781	4.4831	3.1090	3.8837
H9	2.2314	2.8680	1.0973	3.6603	2.1228	3.1177	2.5913	3.2583		4.4831	2.4781	3.8837	3.1090
H10	3.5504	2.1421	4.5055	1.0927	5.6713	4.1798	3.7491	2.4781	4.4831		6.4689	1.8561	6.0497
H11	3.5504	4.5055	2.1421	5.6713	1.0927	3.7491	4.1798	4.4831	2.4781	6.4689		6.0497	1.8561
H12	2.8165	2.1412	3.9175	1.0948	5.2055	3.5643	2.4650	3.1090	3.8837	1.8561	6.0497		5.6219
H13	2.8165	3.9175	2.1412	5.2055	1.0948	2.4650	3.5643	3.8837	3.1090	6.0497	1.8561	5.6219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.671	C1	C2	H8	115.474
C1	C3	C5	124.671	C1	C3	H9	115.474
C2	C1	C3	112.211	C2	C1	H6	109.815
C2	C1	H7	109.022	C2	C4	H10	122.084
C2	C4	H12	121.818	C3	C1	H6	109.022
C3	C1	H7	109.815	C3	C5	H11	122.084
C3	C5	H13	121.818	C4	C2	H8	119.851
C5	C3	H9	119.851	H6	C1	H7	106.810
H10	C4	H12	116.097	H11	C5	H13	116.097

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	-0.407
2	C	-0.113
3	C	-0.113
4	C	-0.366
5	C	-0.366
6	H	0.177
7	H	0.177
8	H	0.181
9	H	0.181
10	H	0.165
11	H	0.165
12	H	0.160
13	H	0.160

<r²>	0.000
(<r²>)^1/2	0.000

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)