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	hartrees
Energy at 0K	-195.274247
Energy at 298.15K	-195.281655
Nuclear repulsion energy	153.601308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3109	19.04
2	A	3145	3028	14.36
3	A	3140	3023	57.37
4	A	3133	3016	9.56
5	A	3128	3011	1.84
6	A	3110	2994	7.53
7	A	3022	2910	39.88
8	A	1735	1670	17.14
9	A	1680	1618	6.34
10	A	1503	1447	11.56
11	A	1457	1402	6.20
12	A	1420	1367	3.64
13	A	1341	1291	2.62
14	A	1324	1274	0.54
15	A	1301	1253	1.42
16	A	1216	1171	1.48
17	A	1111	1069	0.04
18	A	995	958	11.50
19	A	913	879	6.94
20	A	485	467	0.01
21	A	453	436	0.41
22	A	196	189	1.79
23	A	3070	2956	24.16
24	A	1490	1434	9.73
25	A	1064	1024	0.02
26	A	1043	1004	49.67
27	A	977	941	11.19
28	A	912	878	44.22
29	A	843	811	8.68
30	A	644	620	2.53
31	A	259	249	2.57
32	A	207	200	0.20
33	A	136	131	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-2.410	0.789	0.000
C2	-1.409	-0.098	0.000
C3	0.000	0.250	0.000
C4	0.998	-0.643	0.000
C5	2.453	-0.312	0.000
H6	-2.222	1.860	0.000
H7	-3.449	0.477	0.000
H8	-1.645	-1.162	0.000
H9	0.240	1.314	0.000
H10	0.744	-1.704	0.000
H11	2.624	0.767	0.000
H12	2.957	-0.734	0.878
H13	2.957	-0.734	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3371	2.4692	3.6963	4.9854	1.0872	1.0850	2.0953	2.7016	4.0197	5.0340	5.6469	5.6469
C2	1.3371		1.4509	2.4677	3.8674	2.1195	2.1193	1.0901	2.1708	2.6857	4.1248	4.4980	4.4980
C3	2.4692	1.4509		1.3392	2.5162	2.7436	3.4561	2.1677	1.0909	2.0907	2.6749	3.2374	3.2374
C4	3.6963	2.4677	1.3392		1.4920	4.0780	4.5855	2.6933	2.0986	1.0910	2.1529	2.1483	2.1483
C5	4.9854	3.8674	2.5162	1.4920		5.1542	5.9538	4.1849	2.7455	2.2044	1.0929	1.0966	1.0966
H6	1.0872	2.1195	2.7436	4.0780	5.1542		1.8488	3.0761	2.5219	4.6361	4.9676	5.8579	5.8579
H7	1.0850	2.1193	3.4561	4.5855	5.9538	1.8488		2.4369	3.7829	4.7256	6.0799	6.5777	6.5777
H8	2.0953	1.0901	2.1677	2.6933	4.1849	3.0761	2.4369		3.1120	2.4493	4.6850	4.7041	4.7041
H9	2.7016	2.1708	1.0909	2.0986	2.7455	2.5219	3.7829	3.1120		3.0598	2.4457	3.5134	3.5134
H10	4.0197	2.6857	2.0907	1.0910	2.2044	4.6361	4.7256	2.4493	3.0598		3.1058	2.5707	2.5707
H11	5.0340	4.1248	2.6749	2.1529	1.0929	4.9676	6.0799	4.6850	2.4457	3.1058		1.7708	1.7708
H12	5.6469	4.4980	3.2374	2.1483	1.0966	5.8579	6.5777	4.7041	3.5134	2.5707	1.7708		1.7551
H13	5.6469	4.4980	3.2374	2.1483	1.0966	5.8579	6.5777	4.7041	3.5134	2.5707	1.7708	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.611	C1	C2	H8	119.016
C2	C1	H6	121.578	C2	C1	H7	121.743
C2	C3	C4	124.319	C2	C3	H9	116.588
C3	C2	H8	116.373	C3	C4	C5	125.349
C3	C4	H10	118.342	C4	C3	H9	119.092
C4	C5	H11	111.861	C4	C5	H12	111.262
C4	C5	H13	111.262	C5	C4	H10	116.308
H6	C1	H7	116.679	H11	C5	H12	107.952
H11	C5	H13	107.952	H12	C5	H13	106.310

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

using model chemistry: B3PW91/6-311G*

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	-0.456
2	C	-0.186
3	C	-0.193
4	C	-0.187
5	C	-0.686
6	H	0.211
7	H	0.217
8	H	0.196
9	H	0.195
10	H	0.198
11	H	0.227
12	H	0.232
13	H	0.232

	x	y	z	Total
	0.586	-0.211	0.000	0.623
CHELPG
AIM
ESP

<r²>	172.892
(<r²>)^1/2	13.149

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

using model chemistry: B3PW91/6-311G*

States and conformations

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