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	hartrees
Energy at 0K	-195.244094
Energy at 298.15K	-195.251526
HF Energy	-195.244094
Nuclear repulsion energy	155.191202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3114	17.45
2	A	3082	3035	2.79
3	A	3074	3027	6.01
4	A	2958	2912	23.05
5	A	1667	1641	1.27
6	A	1444	1422	5.65
7	A	1420	1398	0.04
8	A	1295	1275	0.21
9	A	1237	1218	0.05
10	A	1061	1045	2.97
11	A	1003	988	11.70
12	A	915	901	36.38
13	A	895	881	6.63
14	A	668	658	11.52
15	A	367	362	0.47
16	A	297	293	0.16
17	A	77	76	0.01
18	B	3162	3114	22.25
19	B	3082	3035	9.16
20	B	3074	3027	34.78
21	B	2999	2953	14.62
22	B	1649	1624	35.30
23	B	1420	1398	2.71
24	B	1301	1281	0.27
25	B	1276	1257	4.24
26	B	1145	1127	3.24
27	B	1005	990	16.61
28	B	945	930	2.68
29	B	913	899	37.59
30	B	880	866	9.50
31	B	599	590	12.82
32	B	448	441	3.41
33	B	96	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.677
C2	0.000	1.247	-0.168
C3	0.000	-1.247	-0.168
C4	0.975	2.156	-0.190
C5	-0.975	-2.156	-0.190
H6	-0.885	-0.008	1.328
H7	0.885	0.008	1.328
H8	-0.868	1.374	-0.816
H9	0.868	-1.374	-0.816
H10	0.924	3.032	-0.831
H11	-0.924	-3.032	-0.831
H12	1.859	2.055	0.437
H13	-1.859	-2.055	0.437

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5069	1.5069	2.5208	2.5208	1.0983	1.0983	2.2071	2.2071	3.5104	3.5104	2.7816	2.7816
C2	1.5069		2.4948	1.3334	3.5408	2.1443	2.1344	1.0904	2.8365	2.1162	4.4280	2.1152	3.8379
C3	1.5069	2.4948		3.5408	1.3334	2.1344	2.1443	2.8365	1.0904	4.4280	2.1162	3.8379	2.1152
C4	2.5208	1.3334	3.5408		4.7334	3.2330	2.6319	2.0977	3.5872	1.0863	5.5622	1.0883	5.1151
C5	2.5208	3.5408	1.3334	4.7334		2.6319	3.2330	3.5872	2.0977	5.5622	1.0863	5.1151	1.0883
H6	1.0983	2.1443	2.1344	3.2330	2.6319		1.7699	2.5509	3.0875	4.1446	3.7155	3.5469	2.4355
H7	1.0983	2.1344	2.1443	2.6319	3.2330	1.7699		3.0875	2.5509	3.7155	4.1446	2.4355	3.5469
H8	2.2071	1.0904	2.8365	2.0977	3.5872	2.5509	3.0875		3.2508	2.4413	4.4068	3.0771	3.7833
H9	2.2071	2.8365	1.0904	3.5872	2.0977	3.0875	2.5509	3.2508		4.4068	2.4413	3.7833	3.0771
H10	3.5104	2.1162	4.4280	1.0863	5.5622	4.1446	3.7155	2.4413	4.4068		6.3396	1.8537	5.9358
H11	3.5104	4.4280	2.1162	5.5622	1.0863	3.7155	4.1446	4.4068	2.4413	6.3396		5.9358	1.8537
H12	2.7816	2.1152	3.8379	1.0883	5.1151	3.5469	2.4355	3.0771	3.7833	1.8537	5.9358		5.5423
H13	2.7816	3.8379	2.1152	5.1151	1.0883	2.4355	3.5469	3.7833	3.0771	5.9358	1.8537	5.5423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.007	C1	C2	H8	115.439
C1	C3	C5	125.007	C1	C3	H9	115.439
C2	C1	C3	111.738	C2	C1	H6	109.797
C2	C1	H7	109.020	C2	C4	H10	121.659
C2	C4	H12	121.387	C3	C1	H6	109.020
C3	C1	H7	109.797	C3	C5	H11	121.659
C3	C5	H13	121.387	C4	C2	H8	119.538
C5	C3	H9	119.538	H6	C1	H7	107.371
H10	C4	H12	116.954	H11	C5	H13	116.954

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.361
2	C	-0.191
3	C	-0.191
4	C	-0.746
5	C	-0.746
6	H	0.104
7	H	0.104
8	H	0.298
9	H	0.298
10	H	0.229
11	H	0.229
12	H	0.125
13	H	0.125

	x	y	z
x	9.882	2.727	0.000
y	2.727	12.529	0.000
z	0.000	0.000	8.041

<r²>	158.506
(<r²>)^1/2	12.590

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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