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	hartrees
Energy at 0K	-194.032710
Energy at 298.15K	-194.040435
HF Energy	-194.032710
Nuclear repulsion energy	154.474825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3043	16.97
2	A'	3295	2981	18.43
3	A'	3285	2972	20.95
4	A'	3277	2964	4.90
5	A'	3274	2962	14.17
6	A'	3228	2920	18.12
7	A'	3151	2850	46.94
8	A'	1876	1697	23.41
9	A'	1799	1628	12.75
10	A'	1608	1455	7.62
11	A'	1569	1419	2.92
12	A'	1537	1390	6.04
13	A'	1443	1306	2.51
14	A'	1426	1290	0.86
15	A'	1404	1270	2.79
16	A'	1289	1166	1.43
17	A'	1164	1053	0.65
18	A'	1052	952	7.03
19	A'	969	876	4.38
20	A'	510	461	0.04
21	A'	485	439	0.87
22	A'	213	192	2.26
23	A"	3191	2887	28.71
24	A"	1596	1444	6.11
25	A"	1174	1062	4.27
26	A"	1141	1032	37.94
27	A"	1089	985	34.12
28	A"	1052	952	37.37
29	A"	937	848	4.95
30	A"	706	638	4.30
31	A"	275	249	2.36
32	A"	226	205	0.14
33	A"	139	126	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-2.423	0.697	0.000
C2	-1.408	-0.148	0.000
C3	0.000	0.252	0.000
C4	1.008	-0.601	0.000
C5	2.458	-0.226	0.000
H6	-2.270	1.761	0.000
H7	-3.438	0.352	0.000
H8	-1.604	-1.206	0.000
H9	0.199	1.311	0.000
H10	0.791	-1.657	0.000
H11	2.589	0.848	0.000
H12	2.961	-0.630	0.873
H13	2.961	-0.630	-0.873

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3202	2.4630	3.6678	4.9670	1.0749	1.0730	2.0715	2.6924	3.9833	5.0139	5.6128	5.6128
C2	1.3202		1.4636	2.4580	3.8666	2.0945	2.0909	1.0764	2.1701	2.6669	4.1191	4.4810	4.4810
C3	2.4630	1.4636		1.3207	2.5041	2.7259	3.4398	2.1680	1.0771	2.0666	2.6568	3.2104	3.2104
C4	3.6678	2.4580	1.3207		1.4979	4.0406	4.5471	2.6812	2.0762	1.0779	2.1450	2.1391	2.1391
C5	4.9670	3.8666	2.5041	1.4979		5.1287	5.9245	4.1787	2.7322	2.1972	1.0822	1.0852	1.0852
H6	1.0749	2.0945	2.7259	4.0406	5.1287		1.8307	3.0409	2.5099	4.5884	4.9443	5.8175	5.8175
H7	1.0730	2.0909	3.4398	4.5471	5.9245	1.8307		2.4062	3.7617	4.6818	6.0478	6.5325	6.5325
H8	2.0715	1.0764	2.1680	2.6812	4.1787	3.0409	2.4062		3.0961	2.4370	4.6694	4.6831	4.6831
H9	2.6924	2.1701	1.0771	2.0762	2.7322	2.5099	3.7617	3.0961		3.0264	2.4345	3.4868	3.4868
H10	3.9833	2.6669	2.0666	1.0779	2.1972	4.5884	4.6818	2.4370	3.0264		3.0839	2.5543	2.5543
H11	5.0139	4.1191	2.6568	2.1450	1.0822	4.9443	6.0478	4.6694	2.4345	3.0839		1.7567	1.7567
H12	5.6128	4.4810	3.2104	2.1391	1.0852	5.8175	6.5325	4.6831	3.4868	2.5543	1.7567		1.7450
H13	5.6128	4.4810	3.2104	2.1391	1.0852	5.8175	6.5325	4.6831	3.4868	2.5543	1.7567	1.7450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.365	C1	C2	H8	119.267
C2	C1	H6	121.630	C2	C1	H7	121.440
C2	C3	C4	123.880	C2	C3	H9	116.503
C3	C2	H8	116.368	C3	C4	C5	125.229
C3	C4	H10	118.639	C4	C3	H9	119.617
C4	C5	H11	111.468	C4	C5	H12	110.801
C4	C5	H13	110.801	C5	C4	H10	116.132
H6	C1	H7	116.930	H11	C5	H12	108.294
H11	C5	H13	108.294	H12	C5	H13	107.025

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.898
2	C	0.645
3	C	-0.449
4	C	-0.558
5	C	-0.616
6	H	0.629
7	H	0.482
8	H	0.335
9	H	-0.139
10	H	0.237
11	H	0.470
12	H	0.430
13	H	0.430

	x	y	z
x	14.490	-2.692	0.000
y	-2.692	9.019	0.000
z	0.000	0.000	6.724

<r²>	171.834
(<r²>)^1/2	13.109

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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