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	hartrees
Energy at 0K	-193.450293
Energy at 298.15K	-193.454640
HF Energy	-192.755412
Nuclear repulsion energy	141.246244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3314	58.80
2	A'	3264	3050	24.42
3	A'	3248	3034	4.28
4	A'	3238	3025	1.18
5	A'	3124	2919	17.17
6	A'	2155	2013	1.34
7	A'	1718	1605	1.84
8	A'	1546	1444	4.61
9	A'	1476	1380	3.35
10	A'	1437	1342	6.08
11	A'	1292	1207	0.13
12	A'	1150	1075	0.62
13	A'	996	930	15.53
14	A'	930	869	1.46
15	A'	663	620	3.50
16	A'	599	560	42.06
17	A'	373	349	3.69
18	A'	160	150	0.12
19	A"	3203	2993	16.11
20	A"	1545	1444	5.53
21	A"	1093	1021	1.13
22	A"	978	914	0.10
23	A"	753	703	19.21
24	A"	544	508	57.72
25	A"	439	410	3.86
26	A"	261	244	0.06
27	A"	141	132	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	3.137	-0.981	0.000
C2	2.239	-0.415	0.000
C3	1.194	0.219	0.000
H4	0.123	2.076	0.000
C5	0.000	1.000	0.000
H6	-2.075	1.168	0.000
C7	-1.240	0.477	0.000
H8	-0.656	-1.579	0.000
H9	-2.154	-1.245	0.877
H10	-2.154	-1.245	-0.877
C11	-1.563	-0.980	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0615	2.2840	4.2934	3.7104	5.6380	4.6142	3.8402	5.3696	5.3696	4.6997
C2	1.0615		1.2227	3.2687	2.6490	4.5957	3.5924	3.1210	4.5560	4.5560	3.8437
C3	2.2840	1.2227		2.1440	1.4267	3.4038	2.4477	2.5795	3.7568	3.7568	3.0055
H4	4.2934	3.2687	2.1440		1.0826	2.3778	2.1008	3.7374	4.1201	4.1201	3.4900
C5	3.7104	2.6490	1.4267	1.0826		2.0819	1.3462	2.6618	3.2321	3.2321	2.5227
H6	5.6380	4.5957	3.4038	2.3778	2.0819		1.0835	3.0924	2.5681	2.5681	2.2087
C7	4.6142	3.5924	2.4477	2.1008	1.3462	1.0835		2.1381	2.1371	2.1371	1.4927
H8	3.8402	3.1210	2.5795	3.7374	2.6618	3.0924	2.1381		1.7674	1.7674	1.0865
H9	5.3696	4.5560	3.7568	4.1201	3.2321	2.5681	2.1371	1.7674		1.7532	1.0899
H10	5.3696	4.5560	3.7568	4.1201	3.2321	2.5681	2.1371	1.7674	1.7532		1.0899
C11	4.6997	3.8437	3.0055	3.4900	2.5227	2.2087	1.4927	1.0865	1.0899	1.0899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	178.957	C2	C3	C5	177.972
C3	C5	H4	116.726	C3	C5	C7	123.917
H4	C5	C7	119.357	C5	C7	H6	117.526
C5	C7	C11	125.318	H6	C7	C11	117.156
C7	C11	H8	111.008	C7	C11	H9	110.715
C7	C11	H10	110.715	H8	C11	H9	108.599
H8	C11	H10	108.599	H9	C11	H10	107.084

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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

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