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	hartrees
Energy at 0K	-33.013066
Energy at 298.15K	-33.020436
Nuclear repulsion energy	82.429064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3116	29.02
2	A	3150	3042	12.09
3	A	3142	3034	51.39
4	A	3135	3027	7.47
5	A	3133	3025	14.83
6	A	3112	3005	11.90
7	A	3027	2923	47.67
8	A	1724	1664	16.45
9	A	1668	1611	8.30
10	A	1490	1439	9.89
11	A	1442	1393	3.40
12	A	1411	1363	4.42
13	A	1321	1276	2.23
14	A	1313	1268	1.13
15	A	1280	1236	2.94
16	A	1202	1161	1.39
17	A	1097	1059	0.09
18	A	971	938	12.78
19	A	896	866	6.14
20	A	471	455	0.00
21	A	439	424	0.56
22	A	191	185	1.86
23	A	3074	2969	38.02
24	A	1480	1429	10.31
25	A	1067	1030	88.06
26	A	1056	1020	2.21
27	A	1006	972	9.05
28	A	916	884	63.17
29	A	859	830	15.24
30	A	655	632	2.93
31	A	263	254	2.91
32	A	211	203	0.32
33	A	143	138	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-2.375	1.064	0.000
C2	-1.460	0.048	0.000
C3	0.000	0.256	0.000
C4	0.912	-0.764	0.000
C5	2.419	-0.576	0.000
H6	-2.062	2.115	0.000
H7	-3.453	0.867	0.000
H8	-1.808	-0.993	0.000
H9	0.351	1.297	0.000
H10	0.541	-1.798	0.000
H11	2.689	0.494	0.000
H12	2.879	-1.050	0.888
H13	2.879	-1.050	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3679	2.5091	3.7616	5.0671	1.0962	1.0952	2.1347	2.7364	4.0864	5.0962	5.7332	5.7332
C2	1.3679		1.4747	2.5071	3.9287	2.1527	2.1542	1.0979	2.1998	2.7224	4.1726	4.5632	4.5632
C3	2.5091	1.4747		1.3683	2.5580	2.7760	3.5061	2.1975	1.0981	2.1242	2.6992	3.2839	3.2839
C4	3.7616	2.5071	1.3683		1.5185	4.1390	4.6592	2.7295	2.1354	1.0988	2.1766	2.1772	2.1772
C5	5.0671	3.9287	2.5580	1.5185		5.2266	6.0460	4.2472	2.7895	2.2407	1.1028	1.1068	1.1068
H6	1.0962	2.1527	2.7760	4.1390	5.2266		1.8686	3.1186	2.5481	4.6995	5.0197	5.9345	5.9345
H7	1.0952	2.1542	3.5061	4.6592	6.0460	1.8686		2.4830	3.8279	4.8009	6.1526	6.6748	6.6748
H8	2.1347	1.0979	2.1975	2.7295	4.2472	3.1186	2.4830		3.1472	2.4827	4.7360	4.7707	4.7707
H9	2.7364	2.1998	1.0981	2.1354	2.7895	2.5481	3.8279	3.1472		3.1004	2.4717	3.5616	3.5616
H10	4.0864	2.7224	2.1242	1.0988	2.2407	4.6995	4.8009	2.4827	3.1004		3.1408	2.6107	2.6107
H11	5.0962	4.1726	2.6992	2.1766	1.1028	5.0197	6.1526	4.7360	2.4717	3.1408		1.7907	1.7907
H12	5.7332	4.5632	3.2839	2.1772	1.1068	5.9345	6.6748	4.7707	3.5616	2.6107	1.7907		1.7758
H13	5.7332	4.5632	3.2839	2.1772	1.1068	5.9345	6.6748	4.7707	3.5616	2.6107	1.7907	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.894	C1	C2	H8	119.527
C2	C1	H6	121.376	C2	C1	H7	121.604
C2	C3	C4	123.691	C2	C3	H9	116.764
C3	C2	H8	116.579	C3	C4	C5	124.690
C3	C4	H10	118.456	C4	C3	H9	119.545
C4	C5	H11	111.277	C4	C5	H12	111.080
C4	C5	H13	111.080	C5	C4	H10	116.853
H6	C1	H7	117.020	H11	C5	H12	108.272
H11	C5	H13	108.272	H12	C5	H13	106.686

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)

using model chemistry: B3LYP/CEP-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	-0.722
2	C	-0.020
3	C	-0.234
4	C	-0.349
5	C	-0.486
6	H	0.221
7	H	0.214
8	H	0.294
9	H	0.324
10	H	0.283
11	H	0.178
12	H	0.148
13	H	0.148

	x	y	z	Total
	0.611	-0.324	0.000	0.692
CHELPG
AIM
ESP

	x	y	z
x	13.824	-3.928	0.000
y	-3.928	8.931	0.000
z	0.000	0.000	4.606

<r²>	144.337
(<r²>)^1/2	12.014

All results from a given calculation for C5H8 (1,3-Pentadiene, (E)-)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)