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	hartrees
Energy at 0K	-193.531121
Energy at 298.15K	-193.535520
HF Energy	-192.768929
Nuclear repulsion energy	141.460822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3340	72.16
2	A'	3237	3057	13.19
3	A'	3219	3040	1.86
4	A'	3207	3029	1.48
5	A'	3097	2925	11.21
6	A'	2147	2028	0.93
7	A'	1688	1594	1.85
8	A'	1510	1427	5.82
9	A'	1442	1362	4.20
10	A'	1406	1328	5.97
11	A'	1268	1198	0.07
12	A'	1128	1066	0.60
13	A'	981	927	16.26
14	A'	920	869	1.91
15	A'	657	621	4.38
16	A'	600	567	37.48
17	A'	368	348	4.03
18	A'	158	149	0.14
19	A"	3172	2996	8.61
20	A"	1512	1428	5.67
21	A"	1070	1010	0.68
22	A"	993	938	0.30
23	A"	761	719	17.05
24	A"	559	528	55.03
25	A"	482	455	0.02
26	A"	267	252	0.61
27	A"	147	139	0.57

Atom	x (Å)	y (Å)	z (Å)
H1	3.126	-0.980	0.000
C2	2.227	-0.416	0.000
C3	1.190	0.224	0.000
H4	0.122	2.080	0.000
C5	0.000	1.002	0.000
H6	-2.077	1.166	0.000
C7	-1.238	0.477	0.000
H8	-0.641	-1.581	0.000
H9	-2.146	-1.251	0.878
H10	-2.146	-1.251	-0.878
C11	-1.552	-0.984	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0614	2.2796	4.2876	3.7012	5.6284	4.6009	3.8150	5.3517	5.3517	4.6784
C2	1.0614		1.2182	3.2647	2.6398	4.5854	3.5780	3.0954	4.5374	4.5374	3.8212
C3	2.2796	1.2182		2.1410	1.4218	3.4005	2.4416	2.5719	3.7521	3.7521	2.9967
H4	4.2876	3.2647	2.1410		1.0848	2.3810	2.1020	3.7396	4.1239	4.1239	3.4908
C5	3.7012	2.6398	1.4218	1.0848		2.0835	1.3447	2.6614	3.2326	3.2326	2.5200
H6	5.6284	4.5854	3.4005	2.3810	2.0835		1.0860	3.1004	2.5727	2.5727	2.2131
C7	4.6009	3.5780	2.4416	2.1020	1.3447	1.0860		2.1430	2.1401	2.1401	1.4937
H8	3.8150	3.0954	2.5719	3.7396	2.6614	3.1004	2.1430		1.7734	1.7734	1.0898
H9	5.3517	4.5374	3.7521	4.1239	3.2326	2.5727	2.1401	1.7734		1.7557	1.0930
H10	5.3517	4.5374	3.7521	4.1239	3.2326	2.5727	2.1401	1.7734	1.7557		1.0930
C11	4.6784	3.8212	2.9967	3.4908	2.5200	2.2131	1.4937	1.0898	1.0930	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.653	C2	C3	C5	178.569
C3	C5	H4	116.689	C3	C5	C7	123.879
H4	C5	C7	119.431	C5	C7	H6	117.602
C5	C7	C11	125.112	H6	C7	C11	117.285
C7	C11	H8	111.133	C7	C11	H9	110.693
C7	C11	H10	110.693	H8	C11	H9	108.666
H8	C11	H10	108.666	H9	C11	H10	106.859

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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