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	hartrees
Energy at 0K	-194.026675
Energy at 298.15K	-194.031182
Nuclear repulsion energy	139.775564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3359	73.70
2	A'	3191	3068	44.99
3	A'	3164	3041	3.88
4	A'	3151	3029	4.33
5	A'	3030	2912	25.72
6	A'	2179	2094	5.65
7	A'	1684	1619	6.35
8	A'	1507	1448	17.05
9	A'	1445	1389	14.34
10	A'	1415	1360	5.00
11	A'	1285	1235	0.42
12	A'	1134	1090	0.57
13	A'	984	946	26.04
14	A'	900	865	1.43
15	A'	697	669	69.35
16	A'	664	638	2.72
17	A'	370	356	8.25
18	A'	153	147	0.65
19	A"	3095	2975	28.34
20	A"	1512	1453	15.28
21	A"	1085	1043	0.02
22	A"	1017	978	0.74
23	A"	778	747	43.90
24	A"	663	637	82.27
25	A"	513	493	17.46
26	A"	282	271	2.21
27	A"	129	124	1.04

Atom	x (Å)	y (Å)	z (Å)
H1	3.212	-0.905	0.000
C2	2.285	-0.376	0.000
C3	1.219	0.230	0.000
H4	0.115	2.073	0.000
C5	0.000	0.989	0.000
H6	-2.093	1.161	0.000
C7	-1.254	0.463	0.000
H8	-0.707	-1.632	0.000
H9	-2.207	-1.258	0.883
H10	-2.207	-1.258	-0.883
C11	-1.602	-1.003	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0665	2.2934	4.2961	3.7282	5.6925	4.6701	3.9854	5.5012	5.5012	4.8150
C2	1.0665		1.2269	3.2725	2.6619	4.6401	3.6371	3.2450	4.6621	4.6621	3.9379
C3	2.2934	1.2269		2.1480	1.4355	3.4399	2.4834	2.6791	3.8378	3.8378	3.0792
H4	4.2961	3.2725	2.1480		1.0903	2.3887	2.1129	3.7953	4.1550	4.1550	3.5232
C5	3.7282	2.6619	1.4355	1.0903		2.1000	1.3594	2.7147	3.2706	3.2706	2.5566
H6	5.6925	4.6401	3.4399	2.3887	2.1000		1.0914	3.1182	2.5775	2.5775	2.2193
C7	4.6701	3.6371	2.4834	2.1129	1.3594	1.0914		2.1656	2.1564	2.1564	1.5075
H8	3.9854	3.2450	2.6791	3.7953	2.7147	3.1182	2.1656		1.7804	1.7804	1.0943
H9	5.5012	4.6621	3.8378	4.1550	3.2706	2.5775	2.1564	1.7804		1.7660	1.0999
H10	5.5012	4.6621	3.8378	4.1550	3.2706	2.5775	2.1564	1.7804	1.7660		1.0999
C11	4.8150	3.9379	3.0792	3.5232	2.5566	2.2193	1.5075	1.0943	1.0999	1.0999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.930	C2	C3	C5	177.741
C3	C5	H4	115.846	C3	C5	C7	125.364
H4	C5	C7	118.790	C5	C7	H6	117.512
C5	C7	C11	126.119	H6	C7	C11	116.369
C7	C11	H8	111.703	C7	C11	H9	110.622
C7	C11	H10	110.622	H8	C11	H9	108.467
H8	C11	H10	108.467	H9	C11	H10	106.798

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

using model chemistry: B3LYP/LANL2DZ

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	0.277
2	C	-0.447
3	C	0.138
4	H	0.221
5	C	-0.265
6	H	0.203
7	C	-0.100
8	H	0.234
9	H	0.212
10	H	0.212
11	C	-0.684

	x	y	z	Total
	-0.989	-0.164	0.000	1.002
CHELPG
AIM
ESP

	x	y	z
x	12.458	-0.775	0.000
y	-0.775	6.529	0.000
z	0.000	0.000	3.990

<r²>	136.265
(<r²>)^1/2	11.673

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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