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	hartrees
Energy at 0K	-193.121879
Energy at 298.15K	-193.126211
HF Energy	-192.686800
Nuclear repulsion energy	138.229499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3343	36.81
2	A'	3183	3065	45.60
3	A'	3153	3037	8.33
4	A'	3134	3018	9.86
5	A'	3015	2904	27.26
6	A'	2066	1990	0.44
7	A'	1643	1582	3.29
8	A'	1532	1475	8.53
9	A'	1465	1411	9.12
10	A'	1425	1372	3.60
11	A'	1290	1242	0.61
12	A'	1137	1095	1.07
13	A'	972	936	18.64
14	A'	878	846	1.49
15	A'	667	642	51.30
16	A'	647	623	10.80
17	A'	356	343	5.98
18	A'	147	142	0.72
19	A"	3100	2985	29.98
20	A"	1527	1471	10.39
21	A"	1095	1055	1.06
22	A"	942	907	0.25
23	A"	755	727	38.56
24	A"	612	589	74.43
25	A"	474	456	11.58
26	A"	253	244	2.33
27	A"	126	121	0.74

Atom	x (Å)	y (Å)	z (Å)
H1	3.219	-0.964	0.000
C2	2.300	-0.412	0.000
C3	1.228	0.229	0.000
H4	0.118	2.103	0.000
C5	0.000	1.014	0.000
H6	-2.113	1.184	0.000
C7	-1.269	0.482	0.000
H8	-0.697	-1.625	0.000
H9	-2.211	-1.268	0.892
H10	-2.211	-1.268	-0.892
C11	-1.611	-1.007	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0715	2.3207	4.3615	3.7778	5.7486	4.7148	3.9715	5.5110	5.5110	4.8297
C2	1.0715		1.2492	3.3302	2.7063	4.6933	3.6792	3.2332	4.6772	4.6772	3.9556
C3	2.3207	1.2492		2.1782	1.4574	3.4755	2.5099	2.6732	3.8556	3.8556	3.0966
H4	4.3615	3.3302	2.1782		1.0961	2.4135	2.1332	3.8162	4.1932	4.1932	3.5586
C5	3.7778	2.7063	1.4574	1.0961		2.1203	1.3754	2.7290	3.2996	3.2996	2.5841
H6	5.7486	4.6933	3.4755	2.4135	2.1203		1.0981	3.1455	2.6104	2.6104	2.2480
C7	4.7148	3.6792	2.5099	2.1332	1.3754	1.0981		2.1832	2.1784	2.1784	1.5283
H8	3.9715	3.2332	2.6732	3.8162	2.7290	3.1455	2.1832		1.7928	1.7928	1.1026
H9	5.5110	4.6772	3.8556	4.1932	3.2996	2.6104	2.1784	1.7928		1.7833	1.1060
H10	5.5110	4.6772	3.8556	4.1932	3.2996	2.6104	2.1784	1.7928	1.7833		1.1060
C11	4.8297	3.9556	3.0966	3.5586	2.5841	2.2480	1.5283	1.1026	1.1060	1.1060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.960	C2	C3	C5	178.369
C3	C5	H4	116.369	C3	C5	C7	124.724
H4	C5	C7	118.907	C5	C7	H6	117.571
C5	C7	C11	125.651	H6	C7	C11	116.777
C7	C11	H8	111.136	C7	C11	H9	110.544
C7	C11	H10	110.544	H8	C11	H9	108.532
H8	C11	H10	108.532	H9	C11	H10	107.443

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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