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	hartrees
Energy at 0K	-193.977371
Energy at 298.15K	-193.981646
Nuclear repulsion energy	139.723576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3391	73.94
2	A'	3088	3072	32.29
3	A'	3068	3052	0.97
4	A'	3049	3033	4.62
5	A'	2948	2932	26.27
6	A'	2119	2108	7.59
7	A'	1613	1605	6.27
8	A'	1447	1440	11.86
9	A'	1391	1384	7.37
10	A'	1363	1356	5.97
11	A'	1236	1229	0.07
12	A'	1088	1082	0.19
13	A'	950	945	20.98
14	A'	873	869	4.07
15	A'	644	641	5.49
16	A'	588	585	54.44
17	A'	361	359	6.29
18	A'	153	153	0.41
19	A"	2987	2971	17.86
20	A"	1449	1442	7.95
21	A"	1026	1021	1.12
22	A"	943	938	0.69
23	A"	729	725	23.14
24	A"	535	532	83.13
25	A"	495	492	2.17
26	A"	278	276	1.63
27	A"	126	125	0.94

Atom	x (Å)	y (Å)	z (Å)
H1	3.219	-0.889	0.000
C2	2.288	-0.358	0.000
C3	1.217	0.238	0.000
H4	0.109	2.075	0.000
C5	0.000	0.984	0.000
H6	-2.092	1.159	0.000
C7	-1.253	0.454	0.000
H8	-0.706	-1.648	0.000
H9	-2.214	-1.268	0.885
H10	-2.214	-1.268	-0.885
C11	-1.603	-1.012	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0716	2.2971	4.2967	3.7244	5.6924	4.6695	3.9970	5.5170	5.5170	4.8233
C2	1.0716		1.2255	3.2665	2.6529	4.6359	3.6335	3.2601	4.6777	4.6777	3.9459
C3	2.2971	1.2255		2.1456	1.4279	3.4355	2.4802	2.6934	3.8503	3.8503	3.0850
H4	4.2967	3.2665	2.1456		1.0962	2.3840	2.1176	3.8107	4.1659	4.1659	3.5295
C5	3.7244	2.6529	1.4279	1.0962		2.0996	1.3611	2.7248	3.2799	3.2799	2.5600
H6	5.6924	4.6359	3.4355	2.3840	2.0996		1.0961	3.1304	2.5865	2.5865	2.2251
C7	4.6695	3.6335	2.4802	2.1176	1.3611	1.0961		2.1714	2.1611	2.1611	1.5064
H8	3.9970	3.2601	2.6934	3.8107	2.7248	3.1304	2.1714		1.7890	1.7890	1.0998
H9	5.5170	4.6777	3.8503	4.1659	3.2799	2.5865	2.1611	1.7890		1.7696	1.1053
H10	5.5170	4.6777	3.8503	4.1659	3.2799	2.5865	2.1611	1.7890	1.7696		1.1053
C11	4.8233	3.9459	3.0850	3.5295	2.5600	2.2251	1.5064	1.0998	1.1053	1.1053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.340	C2	C3	C5	177.591
C3	C5	H4	115.815	C3	C5	C7	125.550
H4	C5	C7	118.634	C5	C7	H6	116.996
C5	C7	C11	126.367	H6	C7	C11	116.636
C7	C11	H8	111.906	C7	C11	H9	110.743
C7	C11	H10	110.743	H8	C11	H9	108.447
H8	C11	H10	108.447	H9	C11	H10	106.358

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

using model chemistry: BLYP/6-31+G**

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	0.177
2	C	-0.351
3	C	0.647
4	H	0.138
5	C	-0.513
6	H	0.120
7	C	0.044
8	H	0.166
9	H	0.158
10	H	0.158
11	C	-0.745

	x	y	z	Total
	-0.876	-0.239	0.000	0.908
CHELPG
AIM
ESP

<r²>	137.183
(<r²>)^1/2	11.713

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

using model chemistry: BLYP/6-31+G**

States and conformations

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