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	hartrees
Energy at 0K	-194.134273
Energy at 298.15K	-194.138795
HF Energy	-194.134273
Nuclear repulsion energy	141.514083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3354	77.13
2	A'	3158	3056	19.71
3	A'	3140	3038	1.06
4	A'	3112	3011	3.75
5	A'	3017	2919	20.56
6	A'	2195	2124	8.38
7	A'	1679	1624	6.47
8	A'	1481	1433	10.39
9	A'	1434	1387	6.40
10	A'	1402	1357	5.75
11	A'	1268	1227	0.24
12	A'	1122	1086	0.15
13	A'	972	941	19.02
14	A'	901	872	3.06
15	A'	678	656	42.09
16	A'	663	642	2.39
17	A'	375	363	8.05
18	A'	158	153	0.40
19	A"	3054	2955	14.08
20	A"	1483	1434	6.16
21	A"	1068	1033	1.17
22	A"	993	961	0.92
23	A"	752	728	23.78
24	A"	639	618	46.68
25	A"	509	493	14.43
26	A"	278	269	2.93
27	A"	133	129	0.74

Atom	x (Å)	y (Å)	z (Å)
H1	3.172	-0.893	0.000
C2	2.250	-0.368	0.000
C3	1.202	0.222	0.000
H4	0.117	2.055	0.000
C5	0.000	0.977	0.000
H6	-2.064	1.157	0.000
C7	-1.234	0.459	0.000
H8	-0.690	-1.619	0.000
H9	-2.183	-1.244	0.876
H10	-2.183	-1.244	-0.876
C11	-1.579	-0.992	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0609	2.2637	4.2453	3.6824	5.6232	4.6092	3.9296	5.4375	5.4375	4.7526
C2	1.0609		1.2028	3.2281	2.6216	4.5758	3.5812	3.1948	4.6027	4.6027	3.8799
C3	2.2637	1.2028		2.1295	1.4195	3.3975	2.4481	2.6402	3.7917	3.7917	3.0352
H4	4.2453	3.2281	2.1295		1.0838	2.3588	2.0910	3.7609	4.1155	4.1155	3.4869
C5	3.6824	2.6216	1.4195	1.0838		2.0720	1.3387	2.6860	3.2351	3.2351	2.5242
H6	5.6232	4.5758	3.3975	2.3588	2.0720		1.0842	3.0969	2.5582	2.5582	2.2025
C7	4.6092	3.5812	2.4481	2.0910	1.3387	1.0842		2.1478	2.1371	2.1371	1.4913
H8	3.9296	3.1948	2.6402	3.7609	2.6860	3.0969	2.1478		1.7711	1.7711	1.0882
H9	5.4375	4.6027	3.7917	4.1155	3.2351	2.5582	2.1371	1.7711		1.7521	1.0932
H10	5.4375	4.6027	3.7917	4.1155	3.2351	2.5582	2.1371	1.7711	1.7521		1.0932
C11	4.7526	3.8799	3.0352	3.4869	2.5242	2.2025	1.4913	1.0882	1.0932	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.776	C2	C3	C5	177.300
C3	C5	H4	115.923	C3	C5	C7	125.110
H4	C5	C7	118.967	C5	C7	H6	117.175
C5	C7	C11	126.153	H6	C7	C11	116.672
C7	C11	H8	111.793	C7	C11	H9	110.615
C7	C11	H10	110.615	H8	C11	H9	108.562
H8	C11	H10	108.562	H9	C11	H10	106.518

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)

using model chemistry: B3LYP/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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All results from a given calculation for C5H6 (3-Penten-1-yne, (Z)-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)