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	hartrees
Energy at 0K	-193.936176
Energy at 298.15K	-193.940780
Nuclear repulsion energy	140.849750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3365	63.92
2	A'	3199	3064	34.60
3	A'	3176	3042	1.95
4	A'	3156	3022	3.73
5	A'	3041	2912	24.50
6	A'	2218	2124	1.82
7	A'	1712	1640	5.45
8	A'	1524	1459	11.73
9	A'	1464	1402	8.43
10	A'	1446	1385	7.37
11	A'	1302	1247	0.33
12	A'	1152	1104	0.69
13	A'	1001	959	23.49
14	A'	922	883	1.28
15	A'	707	677	60.73
16	A'	680	652	3.21
17	A'	383	366	7.31
18	A'	163	156	0.31
19	A"	3102	2971	20.46
20	A"	1526	1461	11.67
21	A"	1096	1050	0.00
22	A"	1014	971	0.99
23	A"	782	749	41.54
24	A"	661	633	62.21
25	A"	527	505	17.07
26	A"	286	274	1.35
27	A"	135	129	0.86

Atom	x (Å)	y (Å)	z (Å)
H1	3.173	-0.926	0.000
C2	2.256	-0.384	0.000
C3	1.206	0.233	0.000
H4	0.113	2.070	0.000
C5	0.000	0.987	0.000
H6	-2.082	1.157	0.000
C7	-1.243	0.463	0.000
H8	-0.678	-1.613	0.000
H9	-2.180	-1.258	0.881
H10	-2.180	-1.258	-0.881
C11	-1.579	-0.994	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0651	2.2826	4.2816	3.7048	5.6526	4.6292	3.9117	5.4349	5.4349	4.7526
C2	1.0651		1.2175	3.2573	2.6397	4.6035	3.6000	3.1809	4.6060	4.6060	3.8833
C3	2.2826	1.2175		2.1370	1.4225	3.4158	2.4604	2.6383	3.8037	3.8037	3.0442
H4	4.2816	3.2573	2.1370		1.0885	2.3777	2.1031	3.7669	4.1363	4.1363	3.5003
C5	3.7048	2.6397	1.4225	1.0885		2.0891	1.3494	2.6872	3.2510	3.2510	2.5337
H6	5.6526	4.6035	3.4158	2.3777	2.0891		1.0890	3.1056	2.5724	2.5724	2.2091
C7	4.6292	3.6000	2.4604	2.1031	1.3494	1.0890		2.1514	2.1480	2.1480	1.4950
H8	3.9117	3.1809	2.6383	3.7669	2.6872	3.1056	2.1514		1.7770	1.7770	1.0934
H9	5.4349	4.6060	3.8037	4.1363	3.2510	2.5724	2.1480	1.7770		1.7615	1.0983
H10	5.4349	4.6060	3.8037	4.1363	3.2510	2.5724	2.1480	1.7770	1.7615		1.0983
C11	4.7526	3.8833	3.0442	3.5003	2.5337	2.2091	1.4950	1.0934	1.0983	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.901	C2	C3	C5	178.476
C3	C5	H4	116.019	C3	C5	C7	125.131
H4	C5	C7	118.850	C5	C7	H6	117.517
C5	C7	C11	125.863	H6	C7	C11	116.620
C7	C11	H8	111.492	C7	C11	H9	110.919
C7	C11	H10	110.919	H8	C11	H9	108.350
H8	C11	H10	108.350	H9	C11	H10	106.635

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

using model chemistry: B3PW91/6-31G

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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Number	Element	Mulliken
1	H	0.272
2	C	-0.466
3	C	0.053
4	H	0.188
5	C	-0.128
6	H	0.156
7	C	-0.085
8	H	0.188
9	H	0.178
10	H	0.178
11	C	-0.533

	x	y	z	Total
	-0.773	-0.188	0.000	0.795
CHELPG
AIM
ESP

<r²>	133.755
(<r²>)^1/2	11.565

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

using model chemistry: B3PW91/6-31G

States and conformations

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