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	hartrees
Energy at 0K	-195.102620
Energy at 298.15K	-195.109862
HF Energy	-195.102620
Nuclear repulsion energy	154.635206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3124	11.59
2	A	3075	3037	2.78
3	A	3067	3030	44.61
4	A	3064	3027	9.44
5	A	3048	3011	10.07
6	A	3039	3002	8.69
7	A	2996	2959	14.93
8	A	2950	2915	30.10
9	A	1660	1640	7.43
10	A	1626	1606	17.79
11	A	1437	1419	15.03
12	A	1423	1406	7.42
13	A	1404	1387	4.09
14	A	1358	1341	1.06
15	A	1305	1289	0.34
16	A	1286	1270	0.38
17	A	1270	1255	0.39
18	A	1116	1102	0.91
19	A	1045	1033	1.34
20	A	1022	1010	0.90
21	A	994	982	13.06
22	A	981	969	19.78
23	A	960	948	25.33
24	A	892	881	32.17
25	A	878	868	12.50
26	A	804	794	2.31
27	A	638	630	6.36
28	A	561	554	4.48
29	A	375	371	2.11
30	A	238	235	2.11
31	A	211	209	1.57
32	A	179	176	1.18
33	A	125	123	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.176	-0.601	-0.111
C2	1.463	0.514	0.106
C3	0.013	0.655	-0.091
C4	-0.900	-0.294	0.171
C5	-2.377	-0.153	-0.049
H6	1.714	-1.512	-0.494
H7	3.249	-0.635	0.079
H8	1.983	1.417	0.441
H9	-0.327	1.631	-0.456
H10	-0.563	-1.248	0.588
H11	-2.630	0.835	-0.454
H12	-2.744	-0.917	-0.751
H13	-2.932	-0.296	0.890

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3410	2.5018	3.1046	4.5752	1.0916	1.0902	2.1010	3.3712	2.9000	5.0284	4.9718	5.2146
C2	1.3410		1.4704	2.4985	3.9001	2.1280	2.1243	1.0951	2.1833	2.7282	4.1440	4.5255	4.5377
C3	2.5018	1.4704		1.3427	2.5225	2.7847	3.4885	2.1789	1.0959	2.1014	2.6740	3.2414	3.2465
C4	3.1046	2.4985	1.3427		1.4991	2.9597	4.1645	3.3642	2.1042	1.0950	2.1585	2.1533	2.1557
C5	4.5752	3.9001	2.5225	1.4991		4.3334	5.6479	4.6599	2.7475	2.2127	1.0978	1.1008	1.1006
H6	1.0916	2.1280	2.7847	2.9597	4.3334		1.8587	3.0869	3.7477	2.5346	4.9382	4.5048	4.9984
H7	1.0902	2.1243	3.4885	4.1645	5.6479	1.8587		2.4386	4.2675	3.8943	6.0842	6.0570	6.2438
H8	2.1010	1.0951	2.1789	3.3642	4.6599	3.0869	2.4386		2.4878	3.6892	4.7358	5.4054	5.2250
H9	3.3712	2.1833	1.0959	2.1042	2.7475	3.7477	4.2675	2.4878		3.0720	2.4371	3.5243	3.5091
H10	2.9000	2.7282	2.1014	1.0950	2.2127	2.5346	3.8943	3.6892	3.0720		3.1151	2.5810	2.5717
H11	5.0284	4.1440	2.6740	2.1585	1.0978	4.9382	6.0842	4.7358	2.4371	3.1151		1.7808	1.7826
H12	4.9718	4.5255	3.2414	2.1533	1.1008	4.5048	6.0570	5.4054	3.5243	2.5810	1.7808		1.7650
H13	5.2146	4.5377	3.2465	2.1557	1.1006	4.9984	6.2438	5.2250	3.5091	2.5717	1.7826	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.651	C1	C2	H8	118.835
C2	C1	H6	121.704	C2	C1	H7	121.454
C2	C3	C4	125.229	C2	C3	H9	115.822
C3	C2	H8	115.505	C3	C4	C5	125.059
C3	C4	H10	118.735	C4	C3	H9	118.930
C4	C5	H11	111.506	C4	C5	H12	110.901
C4	C5	H13	111.106	C5	C4	H10	116.202
H6	C1	H7	116.839	H11	C5	H12	108.187
H11	C5	H13	108.364	H12	C5	H13	106.592

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

using model chemistry: PBEPBE/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	-0.198
2	C	-0.089
3	C	-0.087
4	C	-0.075
5	C	-0.198
6	H	0.076
7	H	0.094
8	H	0.088
9	H	0.069
10	H	0.069
11	H	0.075
12	H	0.087
13	H	0.088

	x	y	z	Total
	-0.605	-0.037	0.026	0.607
CHELPG
AIM
ESP

	x	y	z
x	14.227	-0.124	-0.110
y	-0.124	9.238	-0.021
z	-0.110	-0.021	6.411

<r²>	161.076
(<r²>)^1/2	12.692

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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