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	hartrees
Energy at 0K	-194.244765
Energy at 298.15K	-194.252303
HF Energy	-194.244765
Nuclear repulsion energy	155.372490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3126	17.30
2	A'	3177	3066	25.66
3	A'	3165	3054	16.50
4	A'	3155	3044	6.76
5	A'	3144	3034	3.82
6	A'	3130	3020	3.66
7	A'	3037	2930	22.71
8	A'	1714	1654	6.83
9	A'	1672	1614	1.91
10	A'	1555	1500	9.47
11	A'	1517	1463	8.59
12	A'	1466	1414	8.27
13	A'	1449	1398	0.63
14	A'	1371	1323	0.38
15	A'	1332	1285	1.35
16	A'	1211	1169	3.72
17	A'	1097	1058	0.54
18	A'	975	940	11.28
19	A'	889	858	2.93
20	A'	636	613	5.75
21	A'	404	390	3.87
22	A'	229	221	0.19
23	A"	3074	2966	19.42
24	A"	1553	1498	8.72
25	A"	1099	1060	0.01
26	A"	1056	1019	14.47
27	A"	1013	978	0.82
28	A"	955	921	62.56
29	A"	814	785	8.76
30	A"	650	627	35.40
31	A"	359	347	0.19
32	A"	149	144	0.01
33	A"	118	114	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	2.393	0.140	0.000
C2	1.101	-0.214	0.000
C3	0.000	0.746	0.000
C4	-1.313	0.462	0.000
C5	-1.950	-0.906	0.000
H6	2.697	1.183	0.000
H7	3.189	-0.596	0.000
H8	0.843	-1.269	0.000
H9	0.299	1.793	0.000
H10	-2.016	1.293	0.000
H11	-1.212	-1.711	0.000
H12	-2.591	-1.030	0.883
H13	-2.591	-1.030	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3400	2.4687	3.7206	4.4676	1.0866	1.0843	2.0951	2.6675	4.5571	4.0522	5.1955	5.1955
C2	1.3400		1.4603	2.5069	3.1285	2.1209	2.1231	1.0865	2.1605	3.4615	2.7547	3.8829	3.8829
C3	2.4687	1.4603		1.3438	2.5560	2.7318	3.4601	2.1844	1.0887	2.0886	2.7395	3.2633	3.2633
C4	3.7206	2.5069	1.3438		1.5090	4.0743	4.6252	2.7651	2.0910	1.0882	2.1753	2.1538	2.1538
C5	4.4676	3.1285	2.5560	1.5090		5.0949	5.1485	2.8165	3.5135	2.2003	1.0924	1.0983	1.0983
H6	1.0866	2.1209	2.7318	4.0743	5.0949		1.8467	3.0743	2.4734	4.7134	4.8632	5.8000	5.8000
H7	1.0843	2.1231	3.4601	4.6252	5.1485	1.8467		2.4408	3.7495	5.5371	4.5395	5.8634	5.8634
H8	2.0951	1.0865	2.1844	2.7651	2.8165	3.0743	2.4408		3.1098	3.8388	2.1013	3.5538	3.5538
H9	2.6675	2.1605	1.0887	2.0910	3.5135	2.4734	3.7495	3.1098		2.3683	3.8157	4.1357	4.1357
H10	4.5571	3.4615	2.0886	1.0882	2.2003	4.7134	5.5371	3.8388	2.3683		3.1100	2.5513	2.5513
H11	4.0522	2.7547	2.7395	2.1753	1.0924	4.8632	4.5395	2.1013	3.8157	3.1100		1.7740	1.7740
H12	5.1955	3.8829	3.2633	2.1538	1.0983	5.8000	5.8634	3.5538	4.1357	2.5513	1.7740		1.7664
H13	5.1955	3.8829	3.2633	2.1538	1.0983	5.8000	5.8634	3.5538	4.1357	2.5513	1.7740	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.611	C1	C2	H8	119.033
C2	C1	H6	121.514	C2	C1	H7	121.917
C2	C3	C4	126.707	C2	C3	H9	115.125
C3	C2	H8	117.356	C3	C4	C5	127.167
C3	C4	H10	117.980	C4	C3	H9	118.169
C4	C5	H11	112.497	C4	C5	H12	110.399
C4	C5	H13	110.399	C5	C4	H10	114.853
H6	C1	H7	116.570	H11	C5	H12	108.151
H11	C5	H13	108.151	H12	C5	H13	107.054

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

using model chemistry: B3LYP/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	-0.372
2	C	-0.198
3	C	-0.186
4	C	-0.163
5	C	-0.610
6	H	0.182
7	H	0.186
8	H	0.186
9	H	0.180
10	H	0.184
11	H	0.201
12	H	0.206
13	H	0.206

	x	y	z	Total
	-0.465	-0.205	0.000	0.508
CHELPG
AIM
ESP

	x	y	z
x	13.584	0.818	0.000
y	0.818	6.755	0.000
z	0.000	0.000	3.160

<r²>	156.154
(<r²>)^1/2	12.496

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

using model chemistry: B3LYP/3-21G

States and conformations

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