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	hartrees
Energy at 0K	-193.412566
Energy at 298.15K	-193.416903
HF Energy	-192.745868
Nuclear repulsion energy	140.807082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3314	48.71
2	A'	3211	3040	23.36
3	A'	3191	3020	7.78
4	A'	3176	3006	3.10
5	A'	3073	2908	18.12
6	A'	2238	2119	0.47
7	A'	1749	1656	1.55
8	A'	1541	1458	5.21
9	A'	1481	1402	4.27
10	A'	1442	1365	5.67
11	A'	1298	1229	0.17
12	A'	1153	1091	0.49
13	A'	994	941	14.63
14	A'	924	875	1.27
15	A'	666	630	3.26
16	A'	600	567	45.65
17	A'	377	357	3.83
18	A'	162	153	0.14
19	A"	3134	2966	18.91
20	A"	1538	1456	6.81
21	A"	1099	1040	0.99
22	A"	977	925	0.14
23	A"	756	715	21.00
24	A"	550	521	63.78
25	A"	447	423	3.34
26	A"	259	245	0.09
27	A"	135	128	0.35

Atom	x (Å)	y (Å)	z (Å)
H1	3.152	-0.975	0.000
C2	2.245	-0.409	0.000
C3	1.207	0.217	0.000
H4	0.128	2.081	0.000
C5	0.000	1.000	0.000
H6	-2.078	1.173	0.000
C7	-1.238	0.478	0.000
H8	-0.672	-1.600	0.000
H9	-2.175	-1.243	0.883
H10	-2.175	-1.243	-0.883
C11	-1.577	-0.984	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0685	2.2811	4.2993	3.7191	5.6541	4.6242	3.8751	5.4064	5.4064	4.7285
C2	1.0685		1.2127	3.2691	2.6506	4.6040	3.5946	3.1510	4.5841	4.5841	3.8647
C3	2.2811	1.2127		2.1541	1.4383	3.4214	2.4588	2.6136	3.7880	3.7880	3.0314
H4	4.2993	3.2691	2.1541		1.0894	2.3858	2.1067	3.7671	4.1398	4.1398	3.5075
C5	3.7191	2.6506	1.4383	1.0894		2.0855	1.3437	2.6848	3.2468	3.2468	2.5339
H6	5.6541	4.6040	3.4214	2.3858	2.0855		1.0906	3.1090	2.5748	2.5748	2.2150
C7	4.6242	3.5946	2.4588	2.1067	1.3437	1.0906		2.1531	2.1494	2.1494	1.5005
H8	3.8751	3.1510	2.6136	3.7671	2.6848	3.1090	2.1531		1.7790	1.7790	1.0939
H9	5.4064	4.5841	3.7880	4.1398	3.2468	2.5748	2.1494	1.7790		1.7663	1.0979
H10	5.4064	4.5841	3.7880	4.1398	3.2468	2.5748	2.1494	1.7790	1.7663		1.0979
C11	4.7285	3.8647	3.0314	3.5075	2.5339	2.2150	1.5005	1.0939	1.0979	1.0979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.155	C2	C3	C5	178.126
C3	C5	H4	116.226	C3	C5	C7	124.182
H4	C5	C7	119.592	C5	C7	H6	117.522
C5	C7	C11	125.883	H6	C7	C11	116.595
C7	C11	H8	111.216	C7	C11	H9	110.671
C7	C11	H10	110.671	H8	C11	H9	108.523
H8	C11	H10	108.523	H9	C11	H10	107.108

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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