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	hartrees
Energy at 0K	-193.819760
Energy at 298.15K	-193.824161
HF Energy	-193.607233
Nuclear repulsion energy	140.997952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3334	60.33
2	A'	3213	3050	28.56
3	A'	3194	3032	2.65
4	A'	3176	3014	4.00
5	A'	3072	2916	20.91
6	A'	2188	2077	0.21
7	A'	1708	1621	4.02
8	A'	1532	1455	6.71
9	A'	1469	1395	3.46
10	A'	1434	1361	6.63
11	A'	1289	1223	0.07
12	A'	1145	1087	0.51
13	A'	989	939	18.11
14	A'	918	872	1.38
15	A'	666	632	3.31
16	A'	612	581	44.37
17	A'	377	357	4.28
18	A'	161	153	0.11
19	A"	3126	2967	19.51
20	A"	1534	1456	6.43
21	A"	1088	1033	0.55
22	A"	985	935	0.38
23	A"	759	721	21.02
24	A"	551	523	62.32
25	A"	480	456	1.85
26	A"	276	262	0.23
27	A"	143	135	0.54

Atom	x (Å)	y (Å)	z (Å)
H1	3.058	-0.838	0.000
C2	2.188	-0.334	0.000
C3	1.143	0.276	0.000
H4	0.061	2.022	0.000
C5	0.000	0.980	0.000
H6	-2.058	1.064	0.000
C7	-1.235	0.423	0.000
H8	-0.554	-1.579	0.000
H9	-2.068	-1.305	0.884
H10	-2.068	-1.305	-0.884
C11	-1.491	-1.022	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0061	2.2160	4.1434	3.5583	5.4587	4.4752	3.6879	5.2228	5.2228	4.5527
C2	1.0061		1.2099	3.1741	2.5523	4.4703	3.5060	3.0119	4.4538	4.4538	3.7425
C3	2.2160	1.2099		2.0546	1.3426	3.2965	2.3825	2.5138	3.6858	3.6858	2.9356
H4	4.1434	3.1741	2.0546		1.0434	2.3257	2.0580	3.6534	4.0471	4.0471	3.4168
C5	3.5583	2.5523	1.3426	1.0434		2.0600	1.3551	2.6190	3.2061	3.2061	2.4965
H6	5.4587	4.4703	3.2965	2.3257	2.0600		1.0427	3.0408	2.5278	2.5278	2.1618
C7	4.4752	3.5060	2.3825	2.0580	1.3551	1.0427		2.1152	2.1120	2.1120	1.4680
H8	3.6879	3.0119	2.5138	3.6534	2.6190	3.0408	2.1152		1.7743	1.7743	1.0894
H9	5.2228	4.4538	3.6858	4.0471	3.2061	2.5278	2.1120	1.7743		1.7683	1.0930
H10	5.2228	4.4538	3.6858	4.0471	3.2061	2.5278	2.1120	1.7743	1.7683		1.0930
C11	4.5527	3.7425	2.9356	3.4168	2.4965	2.1618	1.4680	1.0894	1.0930	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.870	C2	C3	C5	178.558
C3	C5	H4	118.338	C3	C5	C7	124.055
H4	C5	C7	117.608	C5	C7	H6	117.848
C5	C7	C11	124.286	H6	C7	C11	117.866
C7	C11	H8	110.731	C7	C11	H9	110.253
C7	C11	H10	110.253	H8	C11	H9	108.778
H8	C11	H10	108.778	H9	C11	H10	107.981

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

using model chemistry: B2PLYP/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	0.234
2	C	-0.486
3	C	0.227
4	H	0.182
5	C	-0.239
6	H	0.159
7	C	-0.091
8	H	0.184
9	H	0.169
10	H	0.169
11	C	-0.508

	x	y	z
x	11.625	-0.774	0.000
y	-0.774	6.512	0.000
z	0.000	0.000	3.642

<r²>	133.412
(<r²>)^1/2	11.550

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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