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	hartrees
Energy at 0K	-195.233916
Energy at 298.15K	-195.241328
Nuclear repulsion energy	153.935435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3107	19.76
2	A	3155	3024	11.46
3	A	3148	3018	62.66
4	A	3143	3013	11.64
5	A	3137	3007	1.45
6	A	3122	2993	6.22
7	A	3034	2909	39.00
8	A	1747	1675	16.89
9	A	1690	1620	5.72
10	A	1505	1442	11.16
11	A	1456	1396	5.67
12	A	1420	1361	3.72
13	A	1342	1287	2.75
14	A	1325	1270	0.50
15	A	1300	1246	1.79
16	A	1217	1167	1.34
17	A	1115	1069	0.02
18	A	994	953	10.88
19	A	913	875	6.47
20	A	485	465	0.01
21	A	450	431	0.37
22	A	196	187	1.78
23	A	3085	2957	24.40
24	A	1491	1429	9.22
25	A	1062	1018	0.13
26	A	1044	1001	47.11
27	A	979	939	10.95
28	A	915	877	42.72
29	A	843	808	8.08
30	A	645	618	2.45
31	A	259	249	2.48
32	A	210	201	0.17
33	A	136	131	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	-2.404	0.785	0.000
C2	-1.406	-0.100	0.000
C3	0.000	0.249	0.000
C4	0.996	-0.641	0.000
C5	2.447	-0.307	0.000
H6	-2.214	1.853	0.000
H7	-3.442	0.475	0.000
H8	-1.640	-1.163	0.000
H9	0.239	1.312	0.000
H10	0.742	-1.700	0.000
H11	2.614	0.771	0.000
H12	2.951	-0.727	0.876
H13	2.951	-0.727	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3340	2.4631	3.6872	4.9726	1.0853	1.0829	2.0924	2.6950	4.0092	5.0178	5.6332	5.6332
C2	1.3340		1.4488	2.4623	3.8586	2.1138	2.1155	1.0883	2.1678	2.6785	4.1129	4.4884	4.4884
C3	2.4631	1.4488		1.3360	2.5095	2.7336	3.4493	2.1643	1.0892	2.0859	2.6651	3.2296	3.2296
C4	3.6872	2.4623	1.3360		1.4889	4.0649	4.5762	2.6873	2.0947	1.0892	2.1471	2.1441	2.1441
C5	4.9726	3.8586	2.5095	1.4889		5.1370	5.9406	4.1757	2.7382	2.2018	1.0908	1.0943	1.0943
H6	1.0853	2.1138	2.7336	4.0649	5.1370		1.8462	3.0703	2.5114	4.6220	4.9470	5.8394	5.8394
H7	1.0829	2.1155	3.4493	4.5762	5.9406	1.8462		2.4351	3.7746	4.7156	6.0627	6.5639	6.5639
H8	2.0924	1.0883	2.1643	2.6873	4.1757	3.0703	2.4351		3.1073	2.4419	4.6726	4.6944	4.6944
H9	2.6950	2.1678	1.0892	2.0947	2.7382	2.5114	3.7746	3.1073		3.0539	2.4356	3.5044	3.5044
H10	4.0092	2.6785	2.0859	1.0892	2.2018	4.6220	4.7156	2.4419	3.0539		3.0999	2.5682	2.5682
H11	5.0178	4.1129	2.6651	2.1471	1.0908	4.9470	6.0627	4.6726	2.4356	3.0999		1.7675	1.7675
H12	5.6332	4.4884	3.2296	2.1441	1.0943	5.8394	6.5639	4.6944	3.5044	2.5682	1.7675		1.7518
H13	5.6332	4.4884	3.2296	2.1441	1.0943	5.8394	6.5639	4.6944	3.5044	2.5682	1.7675	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.481	C1	C2	H8	119.146
C2	C1	H6	121.445	C2	C1	H7	121.816
C2	C3	C4	124.252	C2	C3	H9	116.623
C3	C2	H8	116.373	C3	C4	C5	125.249
C3	C4	H10	118.299	C4	C3	H9	119.125
C4	C5	H11	111.742	C4	C5	H12	111.290
C4	C5	H13	111.290	C5	C4	H10	116.452
H6	C1	H7	116.740	H11	C5	H12	107.973
H11	C5	H13	107.973	H12	C5	H13	106.338

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

using model chemistry: B1B95/6-311G*

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	-0.453
2	C	-0.179
3	C	-0.190
4	C	-0.182
5	C	-0.683
6	H	0.207
7	H	0.213
8	H	0.194
9	H	0.194
10	H	0.196
11	H	0.224
12	H	0.229
13	H	0.229

	x	y	z	Total
	0.568	-0.208	0.000	0.605
CHELPG
AIM
ESP

	x	y	z
x	14.180	-2.798	0.000
y	-2.798	8.614	0.000
z	0.000	0.000	4.649

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

States and conformations

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