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	hartrees
Energy at 0K	-194.017030
Energy at 298.15K	-194.024896
Nuclear repulsion energy	156.213063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3354	3047	16.61
2	A	3284	2984	2.36
3	A	3270	2971	4.25
4	A	3158	2869	23.54
5	A	1840	1672	0.99
6	A	1601	1455	5.58
7	A	1566	1423	0.00
8	A	1424	1294	0.10
9	A	1363	1239	0.01
10	A	1178	1070	8.24
11	A	1123	1020	4.79
12	A	1072	974	60.83
13	A	979	890	3.38
14	A	731	665	11.57
15	A	400	364	0.58
16	A	321	292	0.13
17	A	96	87	0.01
18	A	3354	3047	21.00
19	A	3284	2983	6.60
20	A	3270	2972	29.98
21	A	3193	2901	16.15
22	A	1830	1663	33.41
23	A	1574	1430	6.94
24	A	1440	1308	4.71
25	A	1415	1286	6.66
26	A	1264	1148	3.03
27	A	1135	1032	11.63
28	A	1070	973	59.13
29	A	1029	935	0.93
30	A	969	880	6.26
31	A	670	609	12.40
32	A	484	440	3.61
33	A	110	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.661
C2	0.000	1.250	-0.179
C3	0.000	-1.250	-0.179
C4	0.946	2.164	-0.174
C5	-0.946	-2.164	-0.174
H6	-0.874	-0.003	1.304
H7	0.874	0.003	1.304
H8	-0.849	1.374	-0.830
H9	0.849	-1.374	-0.830
H10	0.887	3.035	-0.800
H11	-0.887	-3.035	-0.800
H12	1.812	2.079	0.457
H13	-1.812	-2.079	0.457

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5060	1.5060	2.5052	2.5052	1.0851	1.0851	2.1988	2.1988	3.4832	3.4832	2.7658	2.7658
C2	1.5060		2.4996	1.3156	3.5428	2.1295	2.1255	1.0775	2.8340	2.0879	4.4195	2.0923	3.8435
C3	1.5060	2.4996		3.5428	1.3156	2.1255	2.1295	2.8340	1.0775	4.4195	2.0879	3.8435	2.0923
C4	2.5052	1.3156	3.5428		4.7239	3.1931	2.6191	2.0682	3.6003	1.0739	5.5484	1.0755	5.1004
C5	2.5052	3.5428	1.3156	4.7239		2.6191	3.1931	3.6003	2.0682	5.5484	1.0739	5.1004	1.0755
H6	1.0851	2.1295	2.1255	3.1931	2.6191		1.7481	2.5408	3.0669	4.0941	3.6902	3.5031	2.4304
H7	1.0851	2.1255	2.1295	2.6191	3.1931	1.7481		3.0669	2.5408	3.6902	4.0941	2.4304	3.5031
H8	2.1988	1.0775	2.8340	2.0682	3.6003	2.5408	3.0669		3.2310	2.4030	4.4095	3.0397	3.8096
H9	2.1988	2.8340	1.0775	3.6003	2.0682	3.0669	2.5408	3.2310		4.4095	2.4030	3.8096	3.0397
H10	3.4832	2.0879	4.4195	1.0739	5.5484	4.0941	3.6902	2.4030	4.4095		6.3239	1.8303	5.9181
H11	3.4832	4.4195	2.0879	5.5484	1.0739	3.6902	4.0941	4.4095	2.4030	6.3239		5.9181	1.8303
H12	2.7658	2.0923	3.8435	1.0755	5.1004	3.5031	2.4304	3.0397	3.8096	1.8303	5.9181		5.5165
H13	2.7658	3.8435	2.0923	5.1004	1.0755	2.4304	3.5031	3.8096	3.0397	5.9181	1.8303	5.5165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.078	C1	C2	H8	115.668
C1	C3	C5	125.078	C1	C3	H9	115.668
C2	C1	C3	112.175	C2	C1	H6	109.466
C2	C1	H7	109.148	C2	C4	H10	121.471
C2	C4	H12	121.773	C3	C1	H6	109.148
C3	C1	H7	109.466	C3	C5	H11	121.471
C3	C5	H13	121.773	C4	C2	H8	119.253
C5	C3	H9	119.253	H6	C1	H7	107.316
H10	C4	H12	116.756	H11	C5	H13	116.756

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.025
2	C	0.073
3	C	0.073
4	C	-0.542
5	C	-0.542
6	H	0.111
7	H	0.111
8	H	0.117
9	H	0.117
10	H	0.137
11	H	0.137
12	H	0.117
13	H	0.117

	x	y	z
x	9.228	2.688	0.000
y	2.688	11.444	0.000
z	0.000	0.000	7.305

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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