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	hartrees
Energy at 0K	-192.725652
Energy at 298.15K	-192.730094
Nuclear repulsion energy	140.542413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3390	61.18
2	A'	3108	3080	21.09
3	A'	3084	3056	0.32
4	A'	3069	3041	1.89
5	A'	2969	2942	14.39
6	A'	2151	2132	0.98
7	A'	1630	1615	4.00
8	A'	1495	1482	12.52
9	A'	1414	1401	7.82
10	A'	1403	1390	9.09
11	A'	1261	1249	0.71
12	A'	1114	1104	2.11
13	A'	961	953	23.90
14	A'	885	877	2.48
15	A'	672	666	44.42
16	A'	659	653	7.85
17	A'	363	360	6.49
18	A'	155	153	0.38
19	A"	3018	2991	13.46
20	A"	1503	1490	11.03
21	A"	1060	1050	0.16
22	A"	957	948	0.55
23	A"	734	728	36.83
24	A"	619	614	59.63
25	A"	494	489	13.04
26	A"	263	261	1.26
27	A"	152	150	1.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.155	-0.962	0.000
C2	2.241	-0.404	0.000
C3	1.196	0.230	0.000
H4	0.126	2.092	0.000
C5	0.000	1.003	0.000
H6	-2.103	1.163	0.000
C7	-1.249	0.476	0.000
H8	-0.631	-1.591	0.000
H9	-2.159	-1.269	0.891
H10	-2.159	-1.269	-0.891
C11	-1.560	-0.998	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0702	2.2925	4.3016	3.7165	5.6712	4.6323	3.8374	5.3965	5.3965	4.7146
C2	1.0702		1.2223	3.2724	2.6463	4.6187	3.5994	3.1079	4.5722	4.5722	3.8473
C3	2.2925	1.2223		2.1483	1.4243	3.4291	2.4576	2.5798	3.7814	3.7814	3.0174
H4	4.3016	3.2724	2.1483		1.0970	2.4155	2.1224	3.7606	4.1610	4.1610	3.5202
C5	3.7165	2.6463	1.4243	1.0970		2.1095	1.3556	2.6696	3.2582	3.2582	2.5369
H6	5.6712	4.6187	3.4291	2.4155	2.1095		1.0965	3.1228	2.5902	2.5902	2.2278
C7	4.6323	3.5994	2.4576	2.1224	1.3556	1.0965		2.1571	2.1598	2.1598	1.5058
H8	3.8374	3.1079	2.5798	3.7606	2.6696	3.1228	2.1571		1.7978	1.7978	1.1023
H9	5.3965	4.5722	3.7814	4.1610	3.2582	2.5902	2.1598	1.7978		1.7810	1.1071
H10	5.3965	4.5722	3.7814	4.1610	3.2582	2.5902	2.1598	1.7978	1.7810		1.1071
C11	4.7146	3.8473	3.0174	3.5202	2.5369	2.2278	1.5058	1.1023	1.1071	1.1071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.827	C2	C3	C5	178.389
C3	C5	H4	116.271	C3	C5	C7	124.250
H4	C5	C7	119.478	C5	C7	H6	118.309
C5	C7	C11	124.806	H6	C7	C11	116.885
C7	C11	H8	110.649	C7	C11	H9	110.576
C7	C11	H10	110.576	H8	C11	H9	108.922
H8	C11	H10	108.922	H9	C11	H10	107.103

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

using model chemistry: PBEPBE/3-21G

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	0.247
2	C	-0.350
3	C	0.084
4	H	0.225
5	C	-0.290
6	H	0.202
7	C	-0.140
8	H	0.234
9	H	0.223
10	H	0.223
11	C	-0.658

	x	y	z	Total
	-0.751	-0.220	0.000	0.783
CHELPG
AIM
ESP

	x	y	z
x	11.766	-0.877	0.000
y	-0.877	6.364	0.000
z	0.000	0.000	3.121

<r²>	133.410
(<r²>)^1/2	11.550

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

using model chemistry: PBEPBE/3-21G

States and conformations

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