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	hartrees
Energy at 0K	-193.926156
Energy at 298.15K	-193.919308
HF Energy	-194.072360
Nuclear repulsion energy	141.331914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3382	72.68
2	A'	3165	3054	25.48
3	A'	3145	3035	0.92
4	A'	3127	3017	3.63
5	A'	3022	2916	20.87
6	A'	2217	2140	1.06
7	A'	1690	1631	6.25
8	A'	1481	1429	6.56
9	A'	1429	1379	4.34
10	A'	1396	1347	5.79
11	A'	1266	1222	0.01
12	A'	1120	1080	0.31
13	A'	974	940	17.94
14	A'	904	872	2.57
15	A'	664	641	4.82
16	A'	642	619	38.27
17	A'	377	364	5.54
18	A'	161	155	0.11
19	A"	3067	2960	16.67
20	A"	1482	1430	4.90
21	A"	1063	1026	0.51
22	A"	993	958	0.57
23	A"	762	735	15.07
24	A"	582	562	53.64
25	A"	508	490	2.43
26	A"	282	272	0.76
27	A"	149	144	0.62

Atom	x (Å)	y (Å)	z (Å)
H1	3.164	-0.910	0.000
C2	2.248	-0.373	0.000
C3	1.204	0.231	0.000
H4	0.116	2.062	0.000
C5	0.000	0.981	0.000
H6	-2.073	1.154	0.000
C7	-1.236	0.460	0.000
H8	-0.680	-1.618	0.000
H9	-2.182	-1.254	0.879
H10	-2.182	-1.254	-0.879
C11	-1.577	-0.996	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0617	2.2674	4.2575	3.6859	5.6294	4.6082	3.9087	5.4283	5.4283	4.7420
C2	1.0617		1.2057	3.2371	2.6243	4.5833	3.5821	3.1817	4.6011	4.6011	3.8756
C3	2.2674	1.2057		2.1308	1.4190	3.4054	2.4511	2.6400	3.8003	3.8003	3.0401
H4	4.2575	3.2371	2.1308		1.0876	2.3698	2.0965	3.7656	4.1288	4.1288	3.4955
C5	3.6859	2.6243	1.4190	1.0876		2.0805	1.3413	2.6866	3.2444	3.2444	2.5289
H6	5.6294	4.5833	3.4054	2.3698	2.0805		1.0879	3.1030	2.5658	2.5658	2.2067
C7	4.6082	3.5821	2.4511	2.0965	1.3413	1.0879		2.1511	2.1455	2.1455	1.4951
H8	3.9087	3.1817	2.6400	3.7656	2.6866	3.1030	2.1511		1.7776	1.7776	1.0920
H9	5.4283	4.6011	3.8003	4.1288	3.2444	2.5658	2.1455	1.7776		1.7574	1.0973
H10	5.4283	4.6011	3.8003	4.1288	3.2444	2.5658	2.1455	1.7776	1.7574		1.0973
C11	4.7420	3.8756	3.0401	3.4955	2.5289	2.2067	1.4951	1.0920	1.0973	1.0973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.687	C2	C3	C5	176.847
C3	C5	H4	115.445	C3	C5	C7	125.021
H4	C5	C7	119.535	C5	C7	H6	117.569
C5	C7	C11	126.346	H6	C7	C11	116.085
C7	C11	H8	111.492	C7	C11	H9	110.588
C7	C11	H10	110.588	H8	C11	H9	108.656
H8	C11	H10	108.656	H9	C11	H10	106.712

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

using model chemistry: G4

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	0.199
2	C	-0.450
3	C	0.293
4	H	0.112
5	C	-0.199
6	H	0.098
7	C	0.000
8	H	0.140
9	H	0.131
10	H	0.131
11	C	-0.455

	x	y	z	Total
	-0.725	-0.158	0.000	0.742
CHELPG
AIM
ESP

<r²>	133.139
(<r²>)^1/2	11.539

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

using model chemistry: G4

States and conformations

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