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	hartrees
Energy at 0K	-192.126892
Energy at 298.15K	-192.131153
HF Energy	-191.675571
Nuclear repulsion energy	140.164924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3308	45.30
2	A'	3201	3045	22.33
3	A'	3178	3024	2.95
4	A'	3164	3010	2.86
5	A'	3078	2928	12.81
6	A'	2121	2017	1.86
7	A'	1668	1586	0.81
8	A'	1585	1507	4.92
9	A'	1489	1417	7.29
10	A'	1473	1401	3.26
11	A'	1322	1258	0.62
12	A'	1158	1101	2.74
13	A'	967	920	15.71
14	A'	877	835	1.22
15	A'	675	642	3.21
16	A'	645	613	45.85
17	A'	369	351	5.04
18	A'	156	148	0.39
19	A"	3137	2984	16.35
20	A"	1590	1513	7.61
21	A"	1131	1076	0.19
22	A"	993	945	0.26
23	A"	763	726	26.80
24	A"	567	539	72.39
25	A"	427	406	0.34
26	A"	195	186	0.10
27	A"	131	124	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	3.151	-0.992	0.000
C2	2.248	-0.427	0.000
C3	1.209	0.224	0.000
H4	0.129	2.091	0.000
C5	0.000	1.010	0.000
H6	-2.091	1.175	0.000
C7	-1.246	0.489	0.000
H8	-0.658	-1.586	0.000
H9	-2.167	-1.254	0.887
H10	-2.167	-1.254	-0.887
C11	-1.577	-0.992	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0651	2.2911	4.3167	3.7334	5.6724	4.6401	3.8549	5.3982	5.3982	4.7283
C2	1.0651		1.2260	3.2905	2.6683	4.6256	3.6127	3.1287	4.5792	4.5792	3.8672
C3	2.2911	1.2260		2.1568	1.4424	3.4345	2.4697	2.5996	3.7907	3.7907	3.0400
H4	4.3167	3.2905	2.1568		1.0881	2.4015	2.1114	3.7594	4.1530	4.1530	3.5237
C5	3.7334	2.6683	1.4424	1.0881		2.0975	1.3510	2.6777	3.2573	3.2573	2.5490
H6	5.6724	4.6256	3.4345	2.4015	2.0975		1.0884	3.1105	2.5871	2.5871	2.2276
C7	4.6401	3.6127	2.4697	2.1114	1.3510	1.0884		2.1562	2.1614	2.1614	1.5176
H8	3.8549	3.1287	2.5996	3.7594	2.6777	3.1105	2.1562		1.7817	1.7817	1.0941
H9	5.3982	4.5792	3.7907	4.1530	3.2573	2.5871	2.1614	1.7817		1.7731	1.0967
H10	5.3982	4.5792	3.7907	4.1530	3.2573	2.5871	2.1614	1.7817	1.7731		1.0967
C11	4.7283	3.8672	3.0400	3.5237	2.5490	2.2276	1.5176	1.0941	1.0967	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.979	C2	C3	C5	178.988
C3	C5	H4	116.223	C3	C5	C7	124.255
H4	C5	C7	119.522	C5	C7	H6	118.201
C5	C7	C11	125.291	H6	C7	C11	116.508
C7	C11	H8	110.238	C7	C11	H9	110.502
C7	C11	H10	110.502	H8	C11	H9	108.829
H8	C11	H10	108.829	H9	C11	H10	107.878

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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