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	hartrees
Energy at 0K	-192.694824
Energy at 298.15K	-192.699756
Nuclear repulsion energy	140.918174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3313	73.42
2	A'	3388	3049	43.59
3	A'	3357	3021	13.33
4	A'	3319	2987	13.65
5	A'	3197	2877	43.38
6	A'	2357	2121	9.32
7	A'	1837	1653	7.21
8	A'	1636	1472	14.31
9	A'	1579	1421	5.81
10	A'	1543	1388	5.39
11	A'	1393	1254	0.55
12	A'	1231	1108	0.29
13	A'	1045	941	21.02
14	A'	949	854	0.85
15	A'	843	759	65.25
16	A'	719	647	4.48
17	A'	417	375	13.13
18	A'	176	159	1.18
19	A"	3261	2935	41.32
20	A"	1638	1474	13.00
21	A"	1207	1086	0.45
22	A"	1125	1012	2.54
23	A"	860	774	67.31
24	A"	815	734	49.20
25	A"	568	511	28.36
26	A"	313	282	5.63
27	A"	136	122	0.78

Atom	x (Å)	y (Å)	z (Å)
H1	3.177	-0.908	0.000
C2	2.265	-0.381	0.000
C3	1.222	0.220	0.000
H4	0.122	2.051	0.000
C5	0.000	0.984	0.000
H6	-2.060	1.160	0.000
C7	-1.236	0.468	0.000
H8	-0.729	-1.628	0.000
H9	-2.201	-1.231	0.874
H10	-2.201	-1.231	-0.874
C11	-1.603	-0.993	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0533	2.2569	4.2528	3.6974	5.6302	4.6222	3.9715	5.4578	5.4578	4.7802
C2	1.0533		1.2036	3.2411	2.6443	4.5911	3.6023	3.2435	4.6294	4.6294	3.9158
C3	2.2569	1.2036		2.1355	1.4411	3.4141	2.4707	2.6882	3.8198	3.8198	3.0747
H4	4.2528	3.2411	2.1355		1.0739	2.3566	2.0855	3.7761	4.1145	4.1145	3.4980
C5	3.6974	2.6443	1.4411	1.0739		2.0674	1.3392	2.7118	3.2424	3.2424	2.5445
H6	5.6302	4.5911	3.4141	2.3566	2.0674		1.0761	3.0895	2.5496	2.5496	2.2006
C7	4.6222	3.6023	2.4707	2.0855	1.3392	1.0761		2.1565	2.1404	2.1404	1.5058
H8	3.9715	3.2435	2.6882	3.7761	2.7118	3.0895	2.1565		1.7575	1.7575	1.0805
H9	5.4578	4.6294	3.8198	4.1145	3.2424	2.5496	2.1404	1.7575		1.7484	1.0858
H10	5.4578	4.6294	3.8198	4.1145	3.2424	2.5496	2.1404	1.7575	1.7484		1.0858
C11	4.7802	3.9158	3.0747	3.4980	2.5445	2.2006	1.5058	1.0805	1.0858	1.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.932	C2	C3	C5	178.006
C3	C5	H4	115.452	C3	C5	C7	125.369
H4	C5	C7	119.179	C5	C7	H6	117.312
C5	C7	C11	126.758	H6	C7	C11	115.931
C7	C11	H8	111.935	C7	C11	H9	110.310
C7	C11	H10	110.310	H8	C11	H9	108.447
H8	C11	H10	108.447	H9	C11	H10	107.248

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

using model chemistry: HF/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	0.261
2	C	-0.387
3	C	0.059
4	H	0.216
5	C	-0.242
6	H	0.189
7	C	-0.070
8	H	0.208
9	H	0.187
10	H	0.187
11	C	-0.608

	x	y	z	Total
	-0.982	-0.211	0.000	1.004
CHELPG
AIM
ESP

	x	y	z
x	11.955	-0.587	0.000
y	-0.587	6.202	0.000
z	0.000	0.000	3.925

<r²>	135.217
(<r²>)^1/2	11.628

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

using model chemistry: HF/LANL2DZ

States and conformations

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