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	hartrees
Energy at 0K	-194.708832
Energy at 298.15K	-194.716384
HF Energy	-193.968848
Nuclear repulsion energy	155.052108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3120	16.33
2	A	3226	3040	3.05
3	A	3214	3028	6.22
4	A	3093	2915	22.00
5	A	1753	1652	0.69
6	A	1528	1440	5.25
7	A	1494	1408	0.00
8	A	1351	1273	0.23
9	A	1291	1217	0.01
10	A	1109	1045	4.02
11	A	1028	968	19.20
12	A	940	885	44.31
13	A	936	882	1.74
14	A	681	642	11.74
15	A	378	356	0.55
16	A	301	284	0.11
17	A	89	84	0.04
18	A	3311	3120	20.06
19	A	3225	3039	8.20
20	A	3214	3029	27.75
21	A	3142	2961	15.00
22	A	1745	1644	14.21
23	A	1502	1415	2.66
24	A	1364	1285	1.08
25	A	1339	1261	5.19
26	A	1204	1135	2.25
27	A	1032	972	22.53
28	A	998	940	2.84
29	A	940	886	41.07
30	A	918	865	5.78
31	A	611	575	12.22
32	A	457	431	2.34
33	A	97	91	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.663
C2	0.000	1.249	-0.182
C3	0.000	-1.249	-0.182
C4	0.969	2.172	-0.172
C5	-0.969	-2.172	-0.172
H6	-0.881	-0.008	1.313
H7	0.881	0.008	1.313
H8	-0.851	1.375	-0.845
H9	0.851	-1.375	-0.845
H10	0.924	3.049	-0.804
H11	-0.924	-3.049	-0.804
H12	1.834	2.078	0.473
H13	-1.834	-2.078	0.473

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5087	1.5087	2.5211	2.5211	1.0943	1.0943	2.2116	2.2116	3.5076	3.5076	2.7781	2.7781
C2	1.5087		2.4990	1.3381	3.5564	2.1431	2.1334	1.0863	2.8377	2.1162	4.4402	2.1166	3.8553
C3	1.5087	2.4990		3.5564	1.3381	2.1334	2.1431	2.8377	1.0863	4.4402	2.1162	3.8553	2.1166
C4	2.5211	1.3381	3.5564		4.7572	3.2219	2.6259	2.0982	3.6126	1.0817	5.5895	1.0835	5.1319
C5	2.5211	3.5564	1.3381	4.7572		2.6259	3.2219	3.6126	2.0982	5.5895	1.0817	5.1319	1.0835
H6	1.0943	2.1431	2.1334	3.2219	2.6259		1.7615	2.5634	3.0862	4.1334	3.7053	3.5253	2.4283
H7	1.0943	2.1334	2.1431	2.6259	3.2219	1.7615		3.0862	2.5634	3.7053	4.1334	2.4283	3.5253
H8	2.2116	1.0863	2.8377	2.0982	3.6126	2.5634	3.0862		3.2347	2.4402	4.4247	3.0731	3.8241
H9	2.2116	2.8377	1.0863	3.6126	2.0982	3.0862	2.5634	3.2347		4.4247	2.4402	3.8241	3.0731
H10	3.5076	2.1162	4.4402	1.0817	5.5895	4.1334	3.7053	2.4402	4.4247		6.3714	1.8449	5.9598
H11	3.5076	4.4402	2.1162	5.5895	1.0817	3.7053	4.1334	4.4247	2.4402	6.3714		5.9598	1.8449
H12	2.7781	2.1166	3.8553	1.0835	5.1319	3.5253	2.4283	3.0731	3.8241	1.8449	5.9598		5.5430
H13	2.7781	3.8553	2.1166	5.1319	1.0835	2.4283	3.5253	3.8241	3.0731	5.9598	1.8449	5.5430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.530	C1	C2	H8	115.962
C1	C3	C5	124.530	C1	C3	H9	115.962
C2	C1	C3	111.821	C2	C1	H6	109.809
C2	C1	H7	109.048	C2	C4	H10	121.612
C2	C4	H12	121.510	C3	C1	H6	109.048
C3	C1	H7	109.809	C3	C5	H11	121.612
C3	C5	H13	121.510	C4	C2	H8	119.502
C5	C3	H9	119.502	H6	C1	H7	107.195
H10	C4	H12	116.878	H11	C5	H13	116.878

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

using model chemistry: CCD/6-31+G**

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	-0.229
2	C	-0.073
3	C	-0.073
4	C	-0.383
5	C	-0.383
6	H	0.140
7	H	0.140
8	H	0.153
9	H	0.153
10	H	0.143
11	H	0.143
12	H	0.134
13	H	0.134

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCD/6-31+G**

States and conformations

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