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	hartrees
Energy at 0K	-194.127762
Energy at 298.15K	-194.132273
Nuclear repulsion energy	141.518985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3348	77.39
2	A'	3154	3050	19.33
3	A'	3135	3031	1.16
4	A'	3109	3006	3.72
5	A'	3013	2913	19.97
6	A'	2192	2120	8.30
7	A'	1677	1622	6.41
8	A'	1483	1434	11.12
9	A'	1432	1384	6.23
10	A'	1402	1355	5.95
11	A'	1268	1226	0.25
12	A'	1121	1084	0.12
13	A'	972	940	19.11
14	A'	900	870	3.06
15	A'	679	657	43.25
16	A'	663	641	2.68
17	A'	376	363	7.89
18	A'	158	153	0.39
19	A"	3051	2951	13.96
20	A"	1484	1435	6.43
21	A"	1065	1030	1.11
22	A"	993	960	0.99
23	A"	753	728	24.61
24	A"	638	617	47.76
25	A"	508	491	14.37
26	A"	277	268	2.84
27	A"	132	128	0.76

Atom	x (Å)	y (Å)	z (Å)
H1	3.163	-0.909	0.000
C2	2.246	-0.374	0.000
C3	1.205	0.230	0.000
H4	0.115	2.059	0.000
C5	0.000	0.980	0.000
H6	-2.066	1.154	0.000
C7	-1.233	0.459	0.000
H8	-0.689	-1.621	0.000
H9	-2.182	-1.246	0.876
H10	-2.182	-1.246	-0.876
C11	-1.578	-0.993	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0615	2.2648	4.2542	3.6843	5.6212	4.6042	3.9175	5.4262	5.4262	4.7415
C2	1.0615		1.2033	3.2342	2.6228	4.5749	3.5778	3.1895	4.5969	4.5969	3.8738
C3	2.2648	1.2033		2.1292	1.4199	3.3994	2.4495	2.6489	3.7969	3.7969	3.0401
H4	4.2542	3.2342	2.1292		1.0844	2.3610	2.0923	3.7667	4.1181	4.1181	3.4896
C5	3.6843	2.6228	1.4199	1.0844		2.0733	1.3392	2.6913	3.2375	3.2375	2.5266
H6	5.6212	4.5749	3.3994	2.3610	2.0733		1.0848	3.0979	2.5571	2.5571	2.2018
C7	4.6042	3.5778	2.4495	2.0923	1.3392	1.0848		2.1499	2.1380	2.1380	1.4920
H8	3.9175	3.1895	2.6489	3.7667	2.6913	3.0979	2.1499		1.7706	1.7706	1.0882
H9	5.4262	4.5969	3.7969	4.1181	3.2375	2.5571	2.1380	1.7706		1.7518	1.0934
H10	5.4262	4.5969	3.7969	4.1181	3.2375	2.5571	2.1380	1.7706	1.7518		1.0934
C11	4.7415	3.8738	3.0401	3.4896	2.5266	2.2018	1.4920	1.0882	1.0934	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.855	C2	C3	C5	178.224
C3	C5	H4	115.827	C3	C5	C7	125.172
H4	C5	C7	119.001	C5	C7	H6	117.208
C5	C7	C11	126.274	H6	C7	C11	116.518
C7	C11	H8	111.913	C7	C11	H9	110.630
C7	C11	H10	110.630	H8	C11	H9	108.505
H8	C11	H10	108.505	H9	C11	H10	106.470

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.228
2	C	-0.091
3	C	0.331
4	H	0.142
5	C	-0.516
6	H	0.132
7	C	-0.256
8	H	0.164
9	H	0.149
10	H	0.149
11	C	-0.432

	x	y	z	Total
	-0.878	-0.214	0.000	0.904
CHELPG
AIM
ESP

	x	y	z
x	13.684	-0.494	0.000
y	-0.494	8.432	0.000
z	0.000	0.000	6.331

<r²>	133.612
(<r²>)^1/2	11.559

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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