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	hartrees
Energy at 0K	-195.389815
Energy at 298.15K	-195.397182
HF Energy	-195.389815
Nuclear repulsion energy	155.200968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3115	15.93
2	A	3135	3035	3.57
3	A	3128	3029	46.94
4	A	3125	3026	12.64
5	A	3109	3010	12.99
6	A	3091	2993	14.48
7	A	3048	2952	22.78
8	A	3007	2911	35.51
9	A	1706	1652	5.68
10	A	1672	1619	15.76
11	A	1499	1451	11.98
12	A	1487	1440	5.93
13	A	1459	1412	3.93
14	A	1415	1370	0.88
15	A	1351	1308	0.18
16	A	1330	1288	0.92
17	A	1315	1273	0.52
18	A	1142	1105	1.18
19	A	1073	1039	0.77
20	A	1064	1031	1.88
21	A	1033	1000	21.40
22	A	1009	977	24.63
23	A	996	964	10.91
24	A	935	905	35.60
25	A	897	869	7.46
26	A	829	803	1.63
27	A	655	634	5.94
28	A	571	553	4.36
29	A	376	364	2.11
30	A	242	235	2.12
31	A	214	207	1.49
32	A	180	175	0.81
33	A	126	122	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	2.167	-0.599	-0.109
C2	1.460	0.513	0.104
C3	0.011	0.654	-0.089
C4	-0.894	-0.294	0.168
C5	-2.370	-0.152	-0.048
H6	1.704	-1.506	-0.483
H7	3.234	-0.635	0.076
H8	1.980	1.410	0.433
H9	-0.328	1.624	-0.448
H10	-0.557	-1.245	0.575
H11	-2.622	0.834	-0.443
H12	-2.735	-0.907	-0.751
H13	-2.919	-0.300	0.887

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3344	2.4933	3.0884	4.5590	1.0847	1.0835	2.0896	3.3587	2.8815	5.0092	4.9529	5.1911
C2	1.3344		1.4689	2.4899	3.8906	2.1166	2.1123	1.0879	2.1766	2.7169	4.1310	4.5109	4.5228
C3	2.4933	1.4689		1.3360	2.5141	2.7724	3.4745	2.1728	1.0888	2.0905	2.6625	3.2273	3.2328
C4	3.0884	2.4899	1.3360		1.4983	2.9399	4.1428	3.3521	2.0932	1.0879	2.1517	2.1468	2.1490
C5	4.5590	3.8906	2.5141	1.4983		4.3151	5.6257	4.6469	2.7361	2.2069	1.0914	1.0947	1.0945
H6	1.0847	2.1166	2.7724	2.9399	4.3151		1.8471	3.0693	3.7323	2.5100	4.9181	4.4871	4.9705
H7	1.0835	2.1123	3.4745	4.1428	5.6257	1.8471		2.4251	4.2500	3.8715	6.0588	6.0317	6.2150
H8	2.0896	1.0879	2.1728	3.3521	4.6469	3.0693	2.4251		2.4794	3.6750	4.7196	5.3854	5.2090
H9	3.3587	2.1766	1.0888	2.0932	2.7361	3.7323	4.2500	2.4794		3.0550	2.4263	3.5064	3.4932
H10	2.8815	2.7169	2.0905	1.0879	2.2069	2.5100	3.8715	3.6750	3.0550		3.1018	2.5725	2.5633
H11	5.0092	4.1310	2.6625	2.1517	1.0914	4.9181	6.0588	4.7196	2.4263	3.1018		1.7716	1.7732
H12	4.9529	4.5109	3.2273	2.1468	1.0947	4.4871	6.0317	5.3854	3.5064	2.5725	1.7716		1.7571
H13	5.1911	4.5228	3.2328	2.1490	1.0945	4.9705	6.2150	5.2090	3.4932	2.5633	1.7732	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.533	C1	C2	H8	118.878
C2	C1	H6	121.743	C2	C1	H7	121.417
C2	C3	C4	125.107	C2	C3	H9	115.853
C3	C2	H8	115.581	C3	C4	C5	124.914
C3	C4	H10	118.830	C4	C3	H9	119.023
C4	C5	H11	111.408	C4	C5	H12	110.813
C4	C5	H13	111.004	C5	C4	H10	116.252
H6	C1	H7	116.837	H11	C5	H12	108.260
H11	C5	H13	108.425	H12	C5	H13	106.766

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.220
2	C	-0.077
3	C	-0.092
4	C	-0.083
5	C	-0.198
6	H	0.088
7	H	0.094
8	H	0.092
9	H	0.080
10	H	0.086
11	H	0.073
12	H	0.078
13	H	0.079

	x	y	z	Total
	-0.533	-0.035	0.026	0.534
CHELPG
AIM
ESP

	x	y	z
x	13.425	-0.114	-0.096
y	-0.114	8.859	-0.015
z	-0.096	-0.015	5.767

<r²>	159.912
(<r²>)^1/2	12.646

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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