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	hartrees
Energy at 0K	-195.388929
Energy at 298.15K	-195.396419
HF Energy	-195.388929
Nuclear repulsion energy	155.899969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3114	12.72
2	A'	3153	3050	21.16
3	A'	3143	3041	17.49
4	A'	3132	3031	8.01
5	A'	3123	3022	4.28
6	A'	3107	3006	4.84
7	A'	3015	2917	28.83
8	A'	1706	1651	13.46
9	A'	1655	1601	6.05
10	A'	1492	1443	6.77
11	A'	1474	1426	15.56
12	A'	1420	1373	2.67
13	A'	1400	1354	2.04
14	A'	1327	1284	0.81
15	A'	1290	1248	2.22
16	A'	1193	1154	1.26
17	A'	1065	1030	0.18
18	A'	965	934	11.90
19	A'	892	863	4.71
20	A'	620	599	4.68
21	A'	391	378	4.20
22	A'	219	212	0.22
23	A"	3050	2950	16.14
24	A"	1482	1433	6.22
25	A"	1064	1029	1.58
26	A"	1043	1009	14.43
27	A"	998	965	0.58
28	A"	940	909	47.85
29	A"	807	781	6.16
30	A"	646	625	27.88
31	A"	364	352	0.47
32	A"	146	141	0.00
33	A"	120	116	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	2.390	0.146	0.000
C2	1.104	-0.213	0.000
C3	0.000	0.737	0.000
C4	-1.307	0.452	0.000
C5	-1.953	-0.899	0.000
H6	2.689	1.188	0.000
H7	3.185	-0.587	0.000
H8	0.856	-1.268	0.000
H9	0.294	1.782	0.000
H10	-2.000	1.288	0.000
H11	-1.234	-1.716	0.000
H12	-2.595	-1.015	0.877
H13	-2.595	-1.015	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3348	2.4617	3.7096	4.4670	1.0834	1.0813	2.0860	2.6582	4.5356	4.0740	5.1931	5.1931
C2	1.3348		1.4568	2.5016	3.1335	2.1150	2.1137	1.0836	2.1532	3.4479	2.7793	3.8857	3.8857
C3	2.4617	1.4568		1.3380	2.5484	2.7263	3.4488	2.1804	1.0854	2.0743	2.7458	3.2521	3.2521
C4	3.7096	2.5016	1.3380		1.4983	4.0632	4.6104	2.7641	2.0817	1.0853	2.1693	2.1405	2.1405
C5	4.4670	3.1335	2.5484	1.4983		5.0897	5.1472	2.8335	3.4989	2.1880	1.0879	1.0928	1.0928
H6	1.0834	2.1150	2.7263	4.0632	5.0897		1.8424	3.0640	2.4672	4.6899	4.8803	5.7918	5.7918
H7	1.0813	2.1137	3.4488	4.6104	5.1472	1.8424		2.4258	3.7369	5.5130	4.5603	5.8616	5.8616
H8	2.0860	1.0836	2.1804	2.7641	2.8335	3.0640	2.4258		3.1013	3.8328	2.1375	3.5701	3.5701
H9	2.6582	2.1532	1.0854	2.0817	3.4989	2.4672	3.7369	3.1013		2.3469	3.8170	4.1163	4.1163
H10	4.5356	3.4479	2.0743	1.0853	2.1880	4.6899	5.5130	3.8328	2.3469		3.0998	2.5354	2.5354
H11	4.0740	2.7793	2.7458	2.1693	1.0879	4.8803	4.5603	2.1375	3.8170	3.0998		1.7642	1.7642
H12	5.1931	3.8857	3.2521	2.1405	1.0928	5.7918	5.8616	3.5701	4.1163	2.5354	1.7642		1.7531
H13	5.1931	3.8857	3.2521	2.1405	1.0928	5.7918	5.8616	3.5701	4.1163	2.5354	1.7642	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.666	C1	C2	H8	118.842
C2	C1	H6	121.648	C2	C1	H7	121.692
C2	C3	C4	126.988	C2	C3	H9	114.981
C3	C2	H8	117.491	C3	C4	C5	127.832
C3	C4	H10	117.361	C4	C3	H9	118.031
C4	C5	H11	113.070	C4	C5	H12	110.423
C4	C5	H13	110.423	C5	C4	H10	114.807
H6	C1	H7	116.659	H11	C5	H12	108.003
H11	C5	H13	108.003	H12	C5	H13	106.672

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

using model chemistry: B3LYPultrafine/aug-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	-1.137
2	C	0.237
3	C	0.004
4	C	-0.284
5	C	-0.674
6	H	0.236
7	H	0.266
8	H	0.259
9	H	0.194
10	H	0.289
11	H	0.291
12	H	0.159
13	H	0.159

	x	y	z	Total
	-0.557	-0.245	0.000	0.608
CHELPG
AIM
ESP

	x	y	z
x	15.968	0.841	0.000
y	0.841	8.731	0.000
z	0.000	0.000	6.921

<r²>	156.232
(<r²>)^1/2	12.499

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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