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	hartrees
Energy at 0K	-194.171762
Energy at 298.15K	-194.179229
Nuclear repulsion energy	153.268590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3118	13.64
2	A	3166	3037	19.18
3	A	3162	3034	26.51
4	A	3154	3026	2.82
5	A	3147	3020	2.02
6	A	3126	2999	5.58
7	A	3037	2913	25.29
8	A	1726	1656	10.71
9	A	1683	1615	5.06
10	A	1549	1486	11.54
11	A	1498	1437	5.39
12	A	1457	1398	5.57
13	A	1376	1320	2.60
14	A	1357	1302	0.50
15	A	1342	1287	0.56
16	A	1229	1179	2.03
17	A	1110	1065	3.27
18	A	1014	973	10.49
19	A	930	892	7.38
20	A	497	477	0.00
21	A	468	449	0.27
22	A	202	194	1.43
23	A	3086	2961	17.53
24	A	1540	1477	10.98
25	A	1099	1054	2.37
26	A	1058	1015	51.77
27	A	996	956	25.84
28	A	951	913	46.29
29	A	864	829	11.93
30	A	651	624	2.58
31	A	257	246	3.40
32	A	204	195	0.10
33	A	133	128	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.414	0.783	0.000
C2	-1.413	-0.107	0.000
C3	0.000	0.249	0.000
C4	0.999	-0.647	0.000
C5	2.460	-0.297	0.000
H6	-2.220	1.853	0.000
H7	-3.454	0.475	0.000
H8	-1.642	-1.173	0.000
H9	0.235	1.313	0.000
H10	0.756	-1.711	0.000
H11	2.606	0.788	0.000
H12	2.963	-0.714	0.884
H13	2.963	-0.714	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3397	2.4723	3.7001	4.9923	1.0874	1.0852	2.1033	2.7010	4.0335	5.0200	5.6509	5.6509
C2	1.3397		1.4572	2.4714	3.8780	2.1203	2.1228	1.0899	2.1757	2.6975	4.1179	4.5055	4.5055
C3	2.4723	1.4572		1.3415	2.5200	2.7394	3.4618	2.1715	1.0903	2.1001	2.6616	3.2385	3.2385
C4	3.7001	2.4714	1.3415		1.5029	4.0759	4.5923	2.6920	2.1040	1.0907	2.1553	2.1551	2.1551
C5	4.9923	3.8780	2.5200	1.5029		5.1507	5.9648	4.1942	2.7470	2.2139	1.0955	1.0992	1.0992
H6	1.0874	2.1203	2.7394	4.0759	5.1507		1.8499	3.0813	2.5136	4.6434	4.9424	5.8513	5.8513
H7	1.0852	2.1228	3.4618	4.5923	5.9648	1.8499		2.4503	3.7831	4.7443	6.0686	6.5862	6.5862
H8	2.1033	1.0899	2.1715	2.6920	4.1942	3.0813	2.4503		3.1148	2.4573	4.6788	4.7110	4.7110
H9	2.7010	2.1757	1.0903	2.1040	2.7470	2.5136	3.7831	3.1148		3.0685	2.4288	3.5121	3.5121
H10	4.0335	2.6975	2.1001	1.0907	2.2139	4.6434	4.7443	2.4573	3.0685		3.1094	2.5776	2.5776
H11	5.0200	4.1179	2.6616	2.1553	1.0955	4.9424	6.0686	4.6788	2.4288	3.1094		1.7796	1.7796
H12	5.6509	4.5055	3.2385	2.1551	1.0992	5.8513	6.5862	4.7110	3.5121	2.5776	1.7796		1.7683
H13	5.6509	4.5055	3.2385	2.1551	1.0992	5.8513	6.5862	4.7110	3.5121	2.5776	1.7796	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.187	C1	C2	H8	119.577
C2	C1	H6	121.415	C2	C1	H7	121.839
C2	C3	C4	123.972	C2	C3	H9	116.576
C3	C2	H8	116.236	C3	C4	C5	124.642
C3	C4	H10	119.050	C4	C3	H9	119.453
C4	C5	H11	111.126	C4	C5	H12	110.881
C4	C5	H13	110.881	C5	C4	H10	116.308
H6	C1	H7	116.746	H11	C5	H12	108.361
H11	C5	H13	108.361	H12	C5	H13	107.090

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

using model chemistry: B3PW91/3-21G*

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	-0.423
2	C	-0.218
3	C	-0.211
4	C	-0.192
5	C	-0.667
6	H	0.205
7	H	0.209
8	H	0.210
9	H	0.205
10	H	0.207
11	H	0.221
12	H	0.227
13	H	0.227

	x	y	z	Total
	0.553	-0.184	0.000	0.583
CHELPG
AIM
ESP

<r²>	173.038
(<r²>)^1/2	13.154

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

using model chemistry: B3PW91/3-21G*

States and conformations

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