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	hartrees
Energy at 0K	-195.297767
Energy at 298.15K	-195.305281
Nuclear repulsion energy	154.876691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3107	19.49
2	A	3159	3033	1.45
3	A	3149	3024	10.04
4	A	3022	2902	24.63
5	A	1736	1667	0.62
6	A	1503	1443	5.07
7	A	1470	1412	0.04
8	A	1332	1280	0.01
9	A	1276	1225	0.09
10	A	1094	1051	1.47
11	A	1037	996	8.76
12	A	943	905	35.99
13	A	918	881	4.34
14	A	680	653	7.70
15	A	373	358	0.44
16	A	300	288	0.09
17	A	90	86	0.01
18	A	3235	3107	24.21
19	A	3158	3033	10.91
20	A	3149	3024	32.46
21	A	3061	2939	18.24
22	A	1722	1654	17.48
23	A	1472	1414	2.44
24	A	1345	1292	0.52
25	A	1319	1267	7.48
26	A	1179	1133	2.79
27	A	1039	998	12.73
28	A	972	933	2.25
29	A	941	904	33.74
30	A	906	870	8.56
31	A	615	590	9.70
32	A	455	437	2.91
33	A	105	101	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.665
C2	0.000	1.254	-0.178
C3	0.000	-1.254	-0.178
C4	0.962	2.177	-0.177
C5	-0.962	-2.177	-0.177
H6	-0.884	-0.009	1.319
H7	0.884	0.009	1.319
H8	-0.859	1.374	-0.839
H9	0.859	-1.374	-0.839
H10	0.912	3.058	-0.812
H11	-0.912	-3.058	-0.812
H12	1.838	2.089	0.463
H13	-1.838	-2.089	0.463

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5108	1.5108	2.5245	2.5245	1.0994	1.0994	2.2110	2.2110	3.5158	3.5158	2.7896	2.7896
C2	1.5108		2.5075	1.3332	3.5629	2.1486	2.1380	1.0907	2.8428	2.1182	4.4520	2.1180	3.8680
C3	1.5108	2.5075		3.5629	1.3332	2.1380	2.1486	2.8428	1.0907	4.4520	2.1182	3.8680	2.1180
C4	2.5245	1.3332	3.5629		4.7598	3.2285	2.6351	2.0974	3.6137	1.0868	5.5957	1.0885	5.1425
C5	2.5245	3.5629	1.3332	4.7598		2.6351	3.2285	3.6137	2.0974	5.5957	1.0868	5.1425	1.0885
H6	1.0994	2.1486	2.1380	3.2285	2.6351		1.7676	2.5632	3.0915	4.1434	3.7195	3.5413	2.4430
H7	1.0994	2.1380	2.1486	2.6351	3.2285	1.7676		3.0915	2.5632	3.7195	4.1434	2.4430	3.5413
H8	2.2110	1.0907	2.8428	2.0974	3.6137	2.5632	3.0915		3.2415	2.4435	4.4321	3.0790	3.8269
H9	2.2110	2.8428	1.0907	3.6137	2.0974	3.0915	2.5632	3.2415		4.4321	2.4435	3.8269	3.0790
H10	3.5158	2.1182	4.4520	1.0868	5.5957	4.1434	3.7195	2.4435	4.4321		6.3811	1.8498	5.9725
H11	3.5158	4.4520	2.1182	5.5957	1.0868	3.7195	4.1434	4.4321	2.4435	6.3811		5.9725	1.8498
H12	2.7896	2.1180	3.8680	1.0885	5.1425	3.5413	2.4430	3.0790	3.8269	1.8498	5.9725		5.5645
H13	2.7896	3.8680	2.1180	5.1425	1.0885	2.4430	3.5413	3.8269	3.0790	5.9725	1.8498	5.5645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.047	C1	C2	H8	115.450
C1	C3	C5	125.047	C1	C3	H9	115.450
C2	C1	C3	112.171	C2	C1	H6	109.798
C2	C1	H7	108.967	C2	C4	H10	121.825
C2	C4	H12	121.667	C3	C1	H6	108.967
C3	C1	H7	109.798	C3	C5	H11	121.825
C3	C5	H13	121.667	C4	C2	H8	119.495
C5	C3	H9	119.495	H6	C1	H7	107.005
H10	C4	H12	116.508	H11	C5	H13	116.508

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.351	0.207	0.031
2	C	-0.041	-0.091	-0.078
3	C	-0.041	-0.091	-0.088
4	C	-0.340	-0.373	-0.445
5	C	-0.340	-0.373	-0.450
6	H	0.148	-0.016	0.044
7	H	0.148	-0.016	0.048
8	H	0.132	0.086	0.117
9	H	0.132	0.086	0.122
10	H	0.140	0.143	0.169
11	H	0.140	0.143	0.172
12	H	0.135	0.147	0.177
13	H	0.135	0.147	0.181

	x	y	z	Total
	0.000	0.000	0.066	0.066
CHELPG	0.000	0.000	0.097	0.097
AIM
ESP	0.009	-0.003	0.088	0.088

	x	y	z
x	7.878	3.100	0.000
y	3.100	9.986	0.000
z	0.000	0.000	5.393

<r²>	159.099
(<r²>)^1/2	12.613

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

using model chemistry: B3LYP/6-31G*

States and conformations

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