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	hartrees
Energy at 0K	-195.388941
Energy at 298.15K	-195.396335
HF Energy	-195.388941
Nuclear repulsion energy	155.261389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3104	12.47
2	A	3142	3024	3.60
3	A	3136	3018	38.75
4	A	3131	3014	11.44
5	A	3116	2999	11.04
6	A	3095	2980	13.20
7	A	3052	2938	19.03
8	A	3014	2901	32.49
9	A	1713	1649	6.25
10	A	1678	1616	17.29
11	A	1491	1436	13.04
12	A	1479	1423	6.92
13	A	1457	1403	4.17
14	A	1416	1363	0.79
15	A	1353	1303	0.26
16	A	1336	1286	0.51
17	A	1318	1269	0.59
18	A	1142	1100	1.08
19	A	1081	1041	0.81
20	A	1070	1030	1.36
21	A	1032	994	17.92
22	A	1009	971	23.37
23	A	995	958	17.62
24	A	941	906	38.69
25	A	903	870	7.53
26	A	838	807	1.67
27	A	660	636	6.85
28	A	578	557	5.02
29	A	388	374	2.03
30	A	245	236	2.46
31	A	216	208	1.05
32	A	183	176	1.19
33	A	129	124	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	2.173	-0.594	-0.110
C2	1.460	0.510	0.106
C3	0.010	0.648	-0.090
C4	-0.897	-0.293	0.171
C5	-2.372	-0.151	-0.049
H6	1.720	-1.501	-0.491
H7	3.238	-0.623	0.078
H8	1.974	1.407	0.439
H9	-0.326	1.616	-0.455
H10	-0.564	-1.240	0.586
H11	-2.624	0.830	-0.452
H12	-2.737	-0.910	-0.747
H13	-2.924	-0.291	0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3321	2.4946	3.0982	4.5674	1.0830	1.0819	2.0846	3.3542	2.8977	5.0159	4.9616	5.2020
C2	1.3321		1.4693	2.4912	3.8917	2.1136	2.1086	1.0864	2.1742	2.7185	4.1342	4.5119	4.5237
C3	2.4946	1.4693		1.3335	2.5133	2.7756	3.4734	2.1709	1.0871	2.0864	2.6652	3.2259	3.2312
C4	3.0982	2.4912	1.3335		1.4977	2.9577	4.1499	3.3479	2.0882	1.0862	2.1517	2.1462	2.1482
C5	4.5674	3.8917	2.5133	1.4977		4.3317	5.6317	4.6429	2.7334	2.2038	1.0901	1.0932	1.0930
H6	1.0830	2.1136	2.7756	2.9577	4.3317		1.8440	3.0636	3.7288	2.5389	4.9301	4.5036	4.9919
H7	1.0819	2.1086	3.4734	4.1499	5.6317	1.8440		2.4182	4.2428	3.8858	6.0628	6.0390	6.2235
H8	2.0846	1.0864	2.1709	3.3479	4.6429	3.0636	2.4182		2.4768	3.6704	4.7191	5.3824	5.2032
H9	3.3542	2.1742	1.0871	2.0882	2.7334	3.7288	4.2428	2.4768		3.0486	2.4283	3.5036	3.4892
H10	2.8977	2.7185	2.0864	1.0862	2.2038	2.5389	3.8858	3.6704	3.0486		3.0990	2.5702	2.5604
H11	5.0159	4.1342	2.6652	2.1517	1.0901	4.9301	6.0628	4.7191	2.4283	3.0990		1.7680	1.7697
H12	4.9616	4.5119	3.2259	2.1462	1.0932	4.5036	6.0390	5.3824	3.5036	2.5702	1.7680		1.7538
H13	5.2020	4.5237	3.2312	2.1482	1.0930	4.9919	6.2235	5.2032	3.4892	2.5604	1.7697	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.795	C1	C2	H8	118.716
C2	C1	H6	121.793	C2	C1	H7	121.388
C2	C3	C4	125.373	C2	C3	H9	115.723
C3	C2	H8	115.479	C3	C4	C5	125.068
C3	C4	H10	118.782	C4	C3	H9	118.883
C4	C5	H11	111.534	C4	C5	H12	110.894
C4	C5	H13	111.072	C5	C4	H10	116.146
H6	C1	H7	116.815	H11	C5	H12	108.154
H11	C5	H13	108.319	H12	C5	H13	106.684

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.225
2	C	-0.091
3	C	-0.101
4	C	-0.089
5	C	-0.204
6	H	0.089
7	H	0.102
8	H	0.099
9	H	0.085
10	H	0.088
11	H	0.073
12	H	0.086
13	H	0.088

	x	y	z	Total
	-0.553	-0.032	0.029	0.554
CHELPG
AIM
ESP

	x	y	z
x	13.460	-0.109	-0.160
y	-0.109	9.010	-0.017
z	-0.160	-0.017	6.327

<r²>	160.406
(<r²>)^1/2	12.665

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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