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	hartrees
Energy at 0K	-192.169898
Energy at 298.15K	-192.174252
HF Energy	-191.675561
Nuclear repulsion energy	139.857450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3324	41.65
2	A'	3150	3053	23.32
3	A'	3127	3030	4.61
4	A'	3107	3011	4.58
5	A'	3022	2929	16.23
6	A'	2165	2099	0.63
7	A'	1669	1618	0.64
8	A'	1565	1517	5.03
9	A'	1475	1430	6.35
10	A'	1461	1416	3.12
11	A'	1307	1267	0.48
12	A'	1146	1111	1.89
13	A'	953	924	13.88
14	A'	863	837	1.10
15	A'	668	647	2.20
16	A'	660	640	42.98
17	A'	372	361	5.77
18	A'	159	154	0.44
19	A"	3071	2976	19.49
20	A"	1569	1520	7.18
21	A"	1117	1082	0.16
22	A"	983	953	0.32
23	A"	753	730	26.16
24	A"	592	574	65.58
25	A"	452	438	1.28
26	A"	230	223	0.96
27	A"	129	125	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	3.159	-0.988	0.000
C2	2.253	-0.423	0.000
C3	1.215	0.220	0.000
H4	0.136	2.095	0.000
C5	0.000	1.012	0.000
H6	-2.095	1.178	0.000
C7	-1.247	0.491	0.000
H8	-0.666	-1.598	0.000
H9	-2.178	-1.255	0.890
H10	-2.178	-1.255	-0.890
C11	-1.584	-0.996	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0685	2.2889	4.3180	3.7393	5.6834	4.6473	3.8736	5.4175	5.4175	4.7432
C2	1.0685		1.2204	3.2892	2.6708	4.6331	3.6163	3.1462	4.5950	4.5950	3.8791
C3	2.2889	1.2204		2.1634	1.4506	3.4462	2.4765	2.6158	3.8052	3.8052	3.0517
H4	4.3180	3.2892	2.1634		1.0913	2.4125	2.1179	3.7789	4.1674	4.1674	3.5373
C5	3.7393	2.6708	1.4506	1.0913		2.1018	1.3513	2.6936	3.2672	3.2672	2.5576
H6	5.6834	4.6331	3.4462	2.4125	2.1018		1.0920	3.1219	2.5914	2.5914	2.2330
C7	4.6473	3.6163	2.4765	2.1179	1.3513	1.0920		2.1675	2.1693	2.1693	1.5243
H8	3.8736	3.1462	2.6158	3.7789	2.6936	3.1219	2.1675		1.7877	1.7877	1.0976
H9	5.4175	4.5950	3.8052	4.1674	3.2672	2.5914	2.1693	1.7877		1.7800	1.1008
H10	5.4175	4.5950	3.8052	4.1674	3.2672	2.5914	2.1693	1.7877	1.7800		1.1008
C11	4.7432	3.8791	3.0517	3.5373	2.5576	2.2330	1.5243	1.0976	1.1008	1.1008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.834	C2	C3	C5	178.672
C3	C5	H4	115.946	C3	C5	C7	124.188
H4	C5	C7	119.866	C5	C7	H6	118.301
C5	C7	C11	125.495	H6	C7	C11	116.204
C7	C11	H8	110.461	C7	C11	H9	110.406
C7	C11	H10	110.406	H8	C11	H9	108.806
H8	C11	H10	108.806	H9	C11	H10	107.890

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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