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	hartrees
Energy at 0K	-194.074398
Energy at 298.15K	-194.078869
Nuclear repulsion energy	140.755544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3357	80.07
2	A'	3175	3062	25.31
3	A'	3157	3044	1.55
4	A'	3132	3020	4.24
5	A'	3027	2919	23.07
6	A'	2199	2120	7.51
7	A'	1685	1625	6.81
8	A'	1486	1432	11.55
9	A'	1433	1382	6.61
10	A'	1400	1350	6.29
11	A'	1268	1222	0.09
12	A'	1121	1081	0.14
13	A'	974	939	20.44
14	A'	903	871	2.93
15	A'	662	638	10.30
16	A'	649	626	49.89
17	A'	377	363	7.81
18	A'	160	154	0.47
19	A"	3074	2964	16.09
20	A"	1487	1434	8.49
21	A"	1062	1024	1.25
22	A"	984	949	0.93
23	A"	755	728	27.44
24	A"	603	581	69.82
25	A"	516	498	14.80
26	A"	286	276	2.25
27	A"	130	125	0.90

Atom	x (Å)	y (Å)	z (Å)
H1	3.183	-0.912	0.000
C2	2.262	-0.375	0.000
C3	1.210	0.231	0.000
H4	0.115	2.067	0.000
C5	0.000	0.984	0.000
H6	-2.076	1.159	0.000
C7	-1.242	0.459	0.000
H8	-0.695	-1.627	0.000
H9	-2.193	-1.251	0.880
H10	-2.193	-1.251	-0.880
C11	-1.588	-0.997	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0661	2.2801	4.2764	3.7051	5.6520	4.6324	3.9433	5.4581	5.4581	4.7718
C2	1.0661		1.2140	3.2517	2.6391	4.6012	3.6018	3.2112	4.6250	4.6250	3.9001
C3	2.2801	1.2140		2.1378	1.4255	3.4145	2.4624	2.6608	3.8147	3.8147	3.0558
H4	4.2764	3.2517	2.1378		1.0884	2.3707	2.1030	3.7812	4.1362	4.1362	3.5053
C5	3.7051	2.6391	1.4255	1.0884		2.0830	1.3481	2.7020	3.2529	3.2529	2.5394
H6	5.6520	4.6012	3.4145	2.3707	2.0830		1.0888	3.1096	2.5690	2.5690	2.2113
C7	4.6324	3.6018	2.4624	2.1030	1.3481	1.0888		2.1567	2.1461	2.1461	1.4974
H8	3.9433	3.2112	2.6608	3.7812	2.7020	3.1096	2.1567		1.7775	1.7775	1.0926
H9	5.4581	4.6250	3.8147	4.1362	3.2529	2.5690	2.1461	1.7775		1.7598	1.0976
H10	5.4581	4.6250	3.8147	4.1362	3.2529	2.5690	2.1461	1.7775	1.7598		1.0976
C11	4.7718	3.9001	3.0558	3.5053	2.5394	2.2113	1.4974	1.0926	1.0976	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.681	C2	C3	C5	178.025
C3	C5	H4	115.862	C3	C5	C7	125.177
H4	C5	C7	118.962	C5	C7	H6	117.076
C5	C7	C11	126.287	H6	C7	C11	116.637
C7	C11	H8	111.806	C7	C11	H9	110.647
C7	C11	H10	110.647	H8	C11	H9	108.494
H8	C11	H10	108.494	H9	C11	H10	106.576

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	H	0.203	0.313
2	C	-0.191	-0.532
3	C	0.414	0.273
4	H	0.151	0.203
5	C	-0.495	-0.457
6	H	0.132	0.070
7	C	0.023	0.105
8	H	0.169	0.092
9	H	0.160	0.073
10	H	0.160	0.073
11	C	-0.726	-0.213

	x	y	z	Total
	-0.888	-0.229	0.000	0.917
CHELPG
AIM
ESP	-0.847	-0.216	0.000	0.874

	x	y	z
x	13.568	-0.722	0.000
y	-0.722	7.793	0.000
z	0.000	0.000	5.560

<r²>	134.953
(<r²>)^1/2	11.617

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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