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	hartrees
Energy at 0K	-194.173405
Energy at 298.15K	-194.180923
HF Energy	-194.173405
Nuclear repulsion energy	155.182329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3104	12.70
2	A	3198	3031	7.45
3	A	3192	3025	26.44
4	A	3185	3019	6.05
5	A	3174	3009	8.73
6	A	3158	2993	8.37
7	A	3125	2962	16.23
8	A	3070	2909	20.65
9	A	1754	1663	4.75
10	A	1722	1632	8.04
11	A	1563	1481	15.08
12	A	1553	1472	11.97
13	A	1510	1432	6.59
14	A	1476	1399	6.31
15	A	1401	1328	0.03
16	A	1379	1307	0.55
17	A	1364	1293	0.92
18	A	1169	1108	3.39
19	A	1124	1066	2.09
20	A	1120	1061	0.97
21	A	1058	1003	16.13
22	A	1029	975	36.95
23	A	1012	959	29.64
24	A	989	937	52.27
25	A	933	884	8.69
26	A	866	821	2.39
27	A	681	646	6.55
28	A	596	565	3.34
29	A	409	388	1.28
30	A	252	239	3.61
31	A	221	209	0.18
32	A	186	176	1.97
33	A	137	130	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.150	-0.606	-0.111
C2	1.464	0.516	0.105
C3	0.011	0.663	-0.091
C4	-0.884	-0.291	0.172
C5	-2.367	-0.156	-0.048
H6	1.670	-1.503	-0.492
H7	3.218	-0.664	0.072
H8	1.987	1.409	0.445
H9	-0.326	1.630	-0.463
H10	-0.544	-1.239	0.587
H11	-2.619	0.830	-0.451
H12	-2.723	-0.918	-0.752
H13	-2.913	-0.297	0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3335	2.4879	3.0638	4.5403	1.0862	1.0851	2.0970	3.3555	2.8543	4.9927	4.9255	5.1714
C2	1.3335		1.4738	2.4841	3.8927	2.1158	2.1144	1.0889	2.1838	2.7104	4.1329	4.5086	4.5215
C3	2.4879	1.4738		1.3344	2.5153	2.7577	3.4749	2.1794	1.0895	2.0942	2.6597	3.2268	3.2312
C4	3.0638	2.4841	1.3344		1.5054	2.9037	4.1204	3.3479	2.0988	1.0892	2.1579	2.1517	2.1534
C5	4.5403	3.8927	2.5153	1.5054		4.2788	5.6096	4.6530	2.7432	2.2136	1.0947	1.0972	1.0971
H6	1.0862	2.1158	2.7577	2.9037	4.2788		1.8494	3.0754	3.7150	2.4766	4.8826	4.4395	4.9372
H7	1.0851	2.1144	3.4749	4.1204	5.6096	1.8494		2.4394	4.2559	3.8405	6.0482	6.0038	6.1970
H8	2.0970	1.0889	2.1794	3.3479	4.6530	3.0754	2.4394		2.4953	3.6660	4.7282	5.3885	5.2083
H9	3.3555	2.1838	1.0895	2.0988	2.7432	3.7150	4.2559	2.4953		3.0629	2.4282	3.5101	3.4993
H10	2.8543	2.7104	2.0942	1.0892	2.2136	2.4766	3.8405	3.6660	3.0629		3.1090	2.5778	2.5679
H11	4.9927	4.1329	2.6597	2.1579	1.0947	4.8826	6.0482	4.7282	2.4282	3.1090		1.7770	1.7790
H12	4.9255	4.5086	3.2268	2.1517	1.0972	4.4395	6.0038	5.3885	3.5101	2.5778	1.7770		1.7685
H13	5.1714	4.5215	3.2312	2.1534	1.0971	4.9372	6.1970	5.2083	3.4993	2.5679	1.7790	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.724	C1	C2	H8	119.578
C2	C1	H6	121.617	C2	C1	H7	121.568
C2	C3	C4	124.326	C2	C3	H9	116.040
C3	C2	H8	115.697	C3	C4	C5	124.579
C3	C4	H10	119.216	C4	C3	H9	119.628
C4	C5	H11	111.204	C4	C5	H12	110.555
C4	C5	H13	110.704	C5	C4	H10	116.201
H6	C1	H7	116.810	H11	C5	H12	108.328
H11	C5	H13	108.523	H12	C5	H13	107.406

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

using model chemistry: wB97X-D/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	-0.418
2	C	-0.227
3	C	-0.230
4	C	-0.187
5	C	-0.659
6	H	0.208
7	H	0.210
8	H	0.217
9	H	0.209
10	H	0.211
11	H	0.217
12	H	0.224
13	H	0.224

	x	y	z	Total
	-0.437	-0.050	0.038	0.442
CHELPG
AIM
ESP

	x	y	z
x	10.806	-0.026	-0.088
y	-0.026	7.457	0.001
z	-0.088	0.001	3.652

<r²>	158.869
(<r²>)^1/2	12.604

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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