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	hartrees
Energy at 0K	-195.220606
Energy at 298.15K	-195.227954
Nuclear repulsion energy	151.866995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3148	15.62
2	A	3064	3059	3.92
3	A	3060	3054	54.41
4	A	3052	3046	10.90
5	A	3045	3039	0.74
6	A	3021	3016	10.77
7	A	2933	2927	41.31
8	A	1645	1642	20.24
9	A	1601	1598	9.73
10	A	1428	1425	7.47
11	A	1403	1401	6.27
12	A	1351	1348	2.24
13	A	1293	1291	4.08
14	A	1277	1274	1.35
15	A	1258	1256	1.98
16	A	1172	1170	1.05
17	A	1065	1063	0.12
18	A	960	958	9.89
19	A	880	879	8.29
20	A	471	470	0.02
21	A	447	447	0.44
22	A	196	195	1.72
23	A	2973	2968	19.92
24	A	1409	1407	5.95
25	A	1017	1015	0.58
26	A	1004	1002	42.68
27	A	947	945	10.37
28	A	898	896	33.66
29	A	820	818	7.35
30	A	630	628	2.68
31	A	260	260	1.46
32	A	210	210	0.36
33	A	140	140	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	-2.432	0.821	0.000
C2	-1.422	-0.086	0.000
C3	0.000	0.251	0.000
C4	1.005	-0.661	0.000
C5	2.478	-0.336	0.000
H6	-2.233	1.901	0.000
H7	-3.483	0.510	0.000
H8	-1.671	-1.159	0.000
H9	0.252	1.325	0.000
H10	0.741	-1.732	0.000
H11	2.653	0.755	0.000
H12	2.983	-0.769	0.888
H13	2.983	-0.769	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3566	2.4974	3.7430	5.0437	1.0985	1.0964	2.1214	2.7308	4.0721	5.0853	5.7125	5.7125
C2	1.3566		1.4619	2.4952	3.9081	2.1458	2.1452	1.1020	2.1897	2.7185	4.1615	4.5455	4.5455
C3	2.4974	1.4619		1.3580	2.5463	2.7761	3.4927	2.1866	1.1029	2.1172	2.7006	3.2751	3.2751
C4	3.7430	2.4952	1.3580		1.5077	4.1294	4.6390	2.7220	2.1244	1.1026	2.1729	2.1702	2.1702
C5	5.0437	3.9081	2.5463	1.5077		5.2147	6.0206	4.2291	2.7770	2.2279	1.1053	1.1092	1.1092
H6	1.0985	2.1458	2.7761	4.1294	5.2147		1.8703	3.1118	2.5509	4.6949	5.0186	5.9261	5.9261
H7	1.0964	2.1452	3.4927	4.6390	6.0206	1.8703		2.4644	3.8232	4.7824	6.1413	6.6509	6.6509
H8	2.1214	1.1020	2.1866	2.7220	4.2291	3.1118	2.4644		3.1416	2.4787	4.7287	4.7535	4.7535
H9	2.7308	2.1897	1.1029	2.1244	2.7770	2.5509	3.8232	3.1416		3.0957	2.4677	3.5536	3.5536
H10	4.0721	2.7185	2.1172	1.1026	2.2279	4.6949	4.7824	2.4787	3.0957		3.1371	2.5964	2.5964
H11	5.0853	4.1615	2.7006	2.1729	1.1053	5.0186	6.1413	4.7287	2.4677	3.1371		1.7940	1.7940
H12	5.7125	4.5455	3.2751	2.1702	1.1092	5.9261	6.6509	4.7535	3.5536	2.5964	1.7940		1.7751
H13	5.7125	4.5455	3.2751	2.1702	1.1092	5.9261	6.6509	4.7535	3.5536	2.5964	1.7940	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.731	C1	C2	H8	118.919
C2	C1	H6	121.501	C2	C1	H7	121.615
C2	C3	C4	124.431	C2	C3	H9	116.556
C3	C2	H8	116.350	C3	C4	C5	125.310
C3	C4	H10	118.363	C4	C3	H9	119.012
C4	C5	H11	111.598	C4	C5	H12	111.148
C4	C5	H13	111.148	C5	C4	H10	116.327
H6	C1	H7	116.884	H11	C5	H12	108.216
H11	C5	H13	108.216	H12	C5	H13	106.303

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.658
2	C	1.297
3	C	2.241
4	C	0.382
5	C	0.541
6	H	-0.752
7	H	-0.707
8	H	-0.937
9	H	-0.966
10	H	-0.935
11	H	-0.449
12	H	-0.186
13	H	-0.186

	x	y	z	Total
	0.698	-0.230	0.000	0.735
CHELPG
AIM
ESP

	x	y	z
x	16.795	-2.948	0.000
y	-2.948	10.080	0.000
z	0.000	0.000	7.201

<r²>	177.162
(<r²>)^1/2	13.310

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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