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	hartrees
Energy at 0K	-194.519565
Energy at 298.15K	-194.527258
HF Energy	-193.948132
Nuclear repulsion energy	155.798544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3354	3098	16.79
2	A	3278	3028	2.51
3	A	3264	3015	6.95
4	A	3146	2906	22.35
5	A	1826	1686	0.47
6	A	1575	1455	6.06
7	A	1533	1416	0.01
8	A	1391	1285	0.01
9	A	1333	1231	0.02
10	A	1148	1060	2.96
11	A	1083	1000	11.55
12	A	1005	928	43.75
13	A	965	891	3.18
14	A	713	659	8.66
15	A	390	360	0.47
16	A	312	288	0.14
17	A	92	85	0.01
18	A	3354	3098	20.68
19	A	3276	3026	8.53
20	A	3264	3015	26.35
21	A	3190	2946	15.80
22	A	1816	1678	12.94
23	A	1541	1423	4.29
24	A	1408	1301	0.68
25	A	1378	1273	5.00
26	A	1240	1145	2.73
27	A	1086	1004	15.57
28	A	1024	946	4.09
29	A	1004	927	39.08
30	A	947	875	6.09
31	A	643	594	10.76
32	A	472	436	2.46
33	A	102	95	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.666
C2	0.000	1.245	-0.178
C3	0.000	-1.245	-0.178
C4	0.959	2.160	-0.177
C5	-0.959	-2.160	-0.177
H6	-0.878	-0.007	1.315
H7	0.878	0.007	1.315
H8	-0.854	1.367	-0.835
H9	0.854	-1.367	-0.835
H10	0.912	3.034	-0.810
H11	-0.912	-3.034	-0.810
H12	1.829	2.071	0.461
H13	-1.829	-2.071	0.461

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5041	1.5041	2.5087	2.5087	1.0922	1.0922	2.2024	2.2024	3.4946	3.4946	2.7707	2.7707
C2	1.5041		2.4901	1.3252	3.5371	2.1376	2.1290	1.0843	2.8256	2.1048	4.4203	2.1059	3.8407
C3	1.5041	2.4901		3.5371	1.3252	2.1290	2.1376	2.8256	1.0843	4.4203	2.1048	3.8407	2.1059
C4	2.5087	1.3252	3.5371		4.7258	3.2089	2.6198	2.0853	3.5890	1.0803	5.5562	1.0818	5.1067
C5	2.5087	3.5371	1.3252	4.7258		2.6198	3.2089	3.5890	2.0853	5.5562	1.0803	5.1067	1.0818
H6	1.0922	2.1376	2.1290	3.2089	2.6198		1.7566	2.5518	3.0776	4.1192	3.6979	3.5184	2.4276
H7	1.0922	2.1290	2.1376	2.6198	3.2089	1.7566		3.0776	2.5518	3.6979	4.1192	2.4276	3.5184
H8	2.2024	1.0843	2.8256	2.0853	3.5890	2.5518	3.0776		3.2239	2.4284	4.4013	3.0613	3.8014
H9	2.2024	2.8256	1.0843	3.5890	2.0853	3.0776	2.5518	3.2239		4.4013	2.4284	3.8014	3.0613
H10	3.4946	2.1048	4.4203	1.0803	5.5562	4.1192	3.6979	2.4284	4.4013		6.3358	1.8385	5.9319
H11	3.4946	4.4203	2.1048	5.5562	1.0803	3.6979	4.1192	4.4013	2.4284	6.3358		5.9319	1.8385
H12	2.7707	2.1059	3.8407	1.0818	5.1067	3.5184	2.4276	3.0613	3.8014	1.8385	5.9319		5.5263
H13	2.7707	3.8407	2.1059	5.1067	1.0818	2.4276	3.5184	3.8014	3.0613	5.9319	1.8385	5.5263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.796	C1	C2	H8	115.659
C1	C3	C5	124.796	C1	C3	H9	115.659
C2	C1	C3	111.740	C2	C1	H6	109.822
C2	C1	H7	109.140	C2	C4	H10	121.756
C2	C4	H12	121.747	C3	C1	H6	109.140
C3	C1	H7	109.822	C3	C5	H11	121.756
C3	C5	H13	121.747	C4	C2	H8	119.538
C5	C3	H9	119.538	H6	C1	H7	107.063
H10	C4	H12	116.497	H11	C5	H13	116.497

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

using model chemistry: CID/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	-0.387
2	C	-0.120
3	C	-0.120
4	C	-0.400
5	C	-0.400
6	H	0.179
7	H	0.179
8	H	0.186
9	H	0.186
10	H	0.176
11	H	0.176
12	H	0.171
13	H	0.171

<r²>	157.281
(<r²>)^1/2	12.541

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

using model chemistry: CID/6-31G*

States and conformations

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