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	hartrees
Energy at 0K	-193.826941
Energy at 298.15K
HF Energy	-193.607273
Nuclear repulsion energy	141.032298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3335	60.37
2	A'	3212	3047	28.37
3	A'	3193	3030	2.97
4	A'	3175	3013	3.81
5	A'	3071	2914	20.87
6	A'	2189	2077	0.21
7	A'	1709	1621	4.04
8	A'	1533	1454	6.76
9	A'	1470	1394	3.50
10	A'	1434	1361	6.59
11	A'	1289	1223	0.07
12	A'	1145	1087	0.52
13	A'	989	939	18.14
14	A'	919	872	1.37
15	A'	667	633	3.10
16	A'	612	581	44.40
17	A'	378	358	4.42
18	A'	162	153	0.12
19	A"	3125	2965	19.46
20	A"	1534	1455	6.47
21	A"	1089	1033	0.54
22	A"	987	936	0.38
23	A"	761	722	21.25
24	A"	551	523	62.26
25	A"	484	459	1.60
26	A"	278	264	0.28
27	A"	147	139	0.55

Atom	x (Å)	y (Å)	z (Å)
H1	3.174	-0.932	0.000
C2	2.257	-0.390	0.000
C3	1.205	0.220	0.000
H4	0.128	2.069	0.000
C5	0.000	0.990	0.000
H6	-2.078	1.162	0.000
C7	-1.239	0.468	0.000
H8	-0.687	-1.610	0.000
H9	-2.185	-1.243	0.880
H10	-2.185	-1.243	-0.880
C11	-1.584	-0.989	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0653	2.2808	4.2762	3.7104	5.6538	4.6303	3.9200	5.4398	5.4398	4.7589
C2	1.0653		1.2156	3.2528	2.6452	4.6041	3.6001	3.1865	4.6079	4.6079	3.8878
C3	2.2808	1.2156		2.1405	1.4302	3.4156	2.4573	2.6321	3.7958	3.7958	3.0404
H4	4.2762	3.2528	2.1405		1.0871	2.3848	2.1052	3.7682	4.1343	4.1343	3.5050
C5	3.7104	2.6452	1.4302	1.0871		2.0849	1.3445	2.6887	3.2454	3.2454	2.5349
H6	5.6538	4.6041	3.4156	2.3848	2.0849		1.0881	3.1013	2.5630	2.5630	2.2069
C7	4.6303	3.6001	2.4573	2.1052	1.3445	1.0881		2.1505	2.1441	2.1441	1.4978
H8	3.9200	3.1865	2.6321	3.7682	2.6887	3.1013	2.1505		1.7760	1.7760	1.0914
H9	5.4398	4.6079	3.7958	4.1343	3.2454	2.5630	2.1441	1.7760		1.7607	1.0954
H10	5.4398	4.6079	3.7958	4.1343	3.2454	2.5630	2.1441	1.7760	1.7607		1.0954
C11	4.7589	3.8878	3.0404	3.5050	2.5349	2.2069	1.4978	1.0914	1.0954	1.0954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.536	C2	C3	C5	177.538
C3	C5	H4	115.816	C3	C5	C7	124.622
H4	C5	C7	119.562	C5	C7	H6	117.588
C5	C7	C11	126.129	H6	C7	C11	116.283
C7	C11	H8	111.350	C7	C11	H9	110.584
C7	C11	H10	110.584	H8	C11	H9	108.615
H8	C11	H10	108.615	H9	C11	H10	106.960

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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