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	hartrees
Energy at 0K	-195.254217
Energy at 298.15K	-195.261614
Nuclear repulsion energy	153.262591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3126	13.41
2	A	3165	3039	5.30
3	A	3159	3033	49.22
4	A	3152	3026	12.63
5	A	3147	3022	1.32
6	A	3129	3004	6.56
7	A	3032	2911	36.78
8	A	1733	1664	22.11
9	A	1677	1610	8.87
10	A	1489	1430	11.49
11	A	1452	1394	5.67
12	A	1411	1355	3.19
13	A	1334	1280	2.90
14	A	1317	1265	0.70
15	A	1292	1241	1.72
16	A	1213	1165	1.56
17	A	1108	1064	0.02
18	A	990	950	12.13
19	A	910	874	7.51
20	A	483	464	0.01
21	A	451	433	0.45
22	A	195	187	1.77
23	A	3089	2966	16.10
24	A	1476	1417	8.97
25	A	1058	1016	0.69
26	A	1041	999	50.75
27	A	976	937	13.81
28	A	921	885	46.00
29	A	843	809	8.40
30	A	644	619	3.16
31	A	258	248	2.40
32	A	209	200	0.17
33	A	135	130	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.416	0.791	0.000
C2	-1.411	-0.099	0.000
C3	0.000	0.252	0.000
C4	1.001	-0.645	0.000
C5	2.458	-0.312	0.000
H6	-2.227	1.862	0.000
H7	-3.455	0.476	0.000
H8	-1.645	-1.164	0.000
H9	0.240	1.317	0.000
H10	0.746	-1.707	0.000
H11	2.625	0.769	0.000
H12	2.961	-0.735	0.879
H13	2.961	-0.735	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3426	2.4759	3.7073	4.9982	1.0877	1.0855	2.1013	2.7081	4.0297	5.0418	5.6586	5.6586
C2	1.3426		1.4538	2.4734	3.8752	2.1237	2.1233	1.0907	2.1746	2.6902	4.1284	4.5047	4.5047
C3	2.4759	1.4538		1.3445	2.5223	2.7479	3.4623	2.1707	1.0914	2.0958	2.6758	3.2427	3.2427
C4	3.7073	2.4734	1.3445		1.4947	4.0875	4.5952	2.6970	2.1044	1.0916	2.1536	2.1499	2.1499
C5	4.9982	3.8752	2.5223	1.4947		5.1652	5.9658	4.1913	2.7521	2.2085	1.0942	1.0976	1.0976
H6	1.0877	2.1237	2.7479	4.0875	5.1652		1.8524	3.0812	2.5265	4.6446	4.9737	5.8679	5.8679
H7	1.0855	2.1233	3.4623	4.5952	5.9658	1.8524		2.4417	3.7898	4.7338	6.0875	6.5883	6.5883
H8	2.1013	1.0907	2.1707	2.6970	4.1913	3.0812	2.4417		3.1157	2.4521	4.6878	4.7093	4.7093
H9	2.7081	2.1746	1.0914	2.1044	2.7521	2.5265	3.7898	3.1157		3.0653	2.4472	3.5194	3.5194
H10	4.0297	2.6902	2.0958	1.0916	2.2085	4.6446	4.7338	2.4521	3.0653		3.1084	2.5739	2.5739
H11	5.0418	4.1284	2.6758	2.1536	1.0942	4.9737	6.0875	4.6878	2.4472	3.1084		1.7744	1.7744
H12	5.6586	4.5047	3.2427	2.1499	1.0976	5.8679	6.5883	4.7093	3.5194	2.5739	1.7744		1.7588
H13	5.6586	4.5047	3.2427	2.1499	1.0976	5.8679	6.5883	4.7093	3.5194	2.5739	1.7744	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.549	C1	C2	H8	119.079
C2	C1	H6	121.454	C2	C1	H7	121.604
C2	C3	C4	124.182	C2	C3	H9	116.664
C3	C2	H8	116.373	C3	C4	C5	125.259
C3	C4	H10	118.327	C4	C3	H9	119.154
C4	C5	H11	111.650	C4	C5	H12	111.137
C4	C5	H13	111.137	C5	C4	H10	116.414
H6	C1	H7	116.942	H11	C5	H12	108.110
H11	C5	H13	108.110	H12	C5	H13	106.487

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

using model chemistry: B3PW91/6-31+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	-0.399
2	C	-0.008
3	C	-0.131
4	C	0.081
5	C	-0.787
6	H	0.148
7	H	0.153
8	H	0.142
9	H	0.140
10	H	0.145
11	H	0.168
12	H	0.174
13	H	0.174

	x	y	z	Total
	0.683	-0.226	0.000	0.720
CHELPG
AIM
ESP

<r²>	173.723
(<r²>)^1/2	13.180

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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