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	hartrees
Energy at 0K	-193.126010
Energy at 298.15K	-193.130346
HF Energy	-192.687765
Nuclear repulsion energy	138.281083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3352	37.70
2	A'	3182	3072	44.56
3	A'	3152	3043	8.46
4	A'	3133	3024	9.60
5	A'	3015	2910	26.89
6	A'	2065	1994	0.44
7	A'	1643	1586	3.32
8	A'	1532	1479	8.53
9	A'	1464	1413	9.14
10	A'	1424	1375	3.59
11	A'	1289	1245	0.62
12	A'	1137	1098	1.08
13	A'	972	938	18.66
14	A'	878	848	1.49
15	A'	668	645	52.19
16	A'	647	624	9.97
17	A'	356	344	5.98
18	A'	147	142	0.71
19	A"	3099	2991	29.24
20	A"	1527	1474	10.45
21	A"	1095	1057	1.09
22	A"	941	908	0.24
23	A"	755	729	38.44
24	A"	613	591	74.51
25	A"	474	458	11.56
26	A"	254	245	2.29
27	A"	126	122	0.74

Atom	x (Å)	y (Å)	z (Å)
H1	3.217	-0.964	0.000
C2	2.298	-0.413	0.000
C3	1.228	0.230	0.000
H4	0.118	2.103	0.000
C5	0.000	1.014	0.000
H6	-2.113	1.184	0.000
C7	-1.268	0.482	0.000
H8	-0.696	-1.624	0.000
H9	-2.210	-1.267	0.892
H10	-2.210	-1.267	-0.892
C11	-1.609	-1.007	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0714	2.3197	4.3603	3.7764	5.7463	4.7123	3.9677	5.5075	5.5075	4.8263
C2	1.0714		1.2483	3.3293	2.7051	4.6912	3.6769	3.2299	4.6741	4.6741	3.9526
C3	2.3197	1.2483		2.1778	1.4571	3.4745	2.5087	2.6715	3.8539	3.8539	3.0950
H4	4.3603	3.3293	2.1778		1.0959	2.4134	2.1330	3.8154	4.1924	4.1924	3.5580
C5	3.7764	2.7051	1.4571	1.0959		2.1198	1.3749	2.7282	3.2988	3.2988	2.5834
H6	5.7463	4.6912	3.4745	2.4134	2.1198		1.0980	3.1451	2.6098	2.6098	2.2476
C7	4.7123	3.6769	2.5087	2.1330	1.3749	1.0980		2.1828	2.1779	2.1779	1.5279
H8	3.9677	3.2299	2.6715	3.8154	2.7282	3.1451	2.1828		1.7928	1.7928	1.1025
H9	5.5075	4.6741	3.8539	4.1924	3.2988	2.6098	2.1779	1.7928		1.7832	1.1059
H10	5.5075	4.6741	3.8539	4.1924	3.2988	2.6098	2.1779	1.7928	1.7832		1.1059
C11	4.8263	3.9526	3.0950	3.5580	2.5834	2.2476	1.5279	1.1025	1.1059	1.1059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.977	C2	C3	C5	178.400
C3	C5	H4	116.373	C3	C5	C7	124.688
H4	C5	C7	118.939	C5	C7	H6	117.570
C5	C7	C11	125.653	H6	C7	C11	116.777
C7	C11	H8	111.131	C7	C11	H9	110.535
C7	C11	H10	110.535	H8	C11	H9	108.539
H8	C11	H10	108.539	H9	C11	H10	107.450

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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