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	hartrees
Energy at 0K	-193.538198
Energy at 298.15K	-193.542362
HF Energy	-192.781999
Nuclear repulsion energy	137.826419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3304	58.65
2	A	3197	3028	22.30
3	A	3185	3017	4.43
4	A	3170	3003	10.11
5	A	3072	2909	20.87
6	A	2131	2018	0.19
7	A	1703	1613	1.14
8	A	1530	1449	13.86
9	A	1450	1373	3.38
10	A	1344	1273	1.33
11	A	1333	1262	1.00
12	A	1152	1092	0.25
13	A	1061	1005	9.46
14	A	926	877	6.75
15	A	606	574	48.29
16	A	541	512	0.33
17	A	386	365	1.52
18	A	168	159	1.17
19	A	3146	2979	14.90
20	A	1515	1435	10.06
21	A	1079	1022	0.14
22	A	979	927	47.65
23	A	791	749	1.22
24	A	521	494	38.75
25	A	365	346	8.85
26	A	188	178	0.35
27	A	157	149	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	-2.333	-0.426	0.000
H2	-2.766	-0.912	0.879
H3	-2.766	-0.912	-0.879
H4	-2.642	0.622	0.000
C5	-0.842	-0.550	0.000
H6	-0.420	-1.554	0.000
C7	0.000	0.500	0.000
H8	-0.404	1.512	0.000
C9	1.420	0.369	0.000
C10	2.638	0.281	0.000
H11	3.700	0.196	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0942	1.0942	1.0920	1.4959	2.2211	2.5100	2.7341	3.8367	5.0208	6.0645
H2	1.0942		1.7586	1.7722	2.1459	2.5865	3.2278	3.4968	4.4656	5.6034	6.6185
H3	1.0942	1.7586		1.7722	2.1459	2.5865	3.2278	3.4968	4.4656	5.6034	6.6185
H4	1.0920	1.7722	1.7722		2.1478	3.1101	2.6449	2.4087	4.0704	5.2910	6.3560
C5	1.4959	2.1459	2.1459	2.1478		1.0891	1.3466	2.1083	2.4425	3.5781	4.6028
H6	2.2211	2.5865	2.5865	3.1101	1.0891		2.0971	3.0662	2.6623	3.5663	4.4759
C7	2.5100	3.2278	3.2278	2.6449	1.3466	2.0971		1.0892	1.4265	2.6470	3.7122
H8	2.7341	3.4968	3.4968	2.4087	2.1083	3.0662	1.0892		2.1526	3.2815	4.3094
C9	3.8367	4.4656	4.4656	4.0704	2.4425	2.6623	1.4265	2.1526		1.2207	2.2858
C10	5.0208	5.6034	5.6034	5.2910	3.5781	3.5663	2.6470	3.2815	1.2207		1.0651
H11	6.0645	6.6185	6.6185	6.3560	4.6028	4.4759	3.7122	4.3094	2.2858	1.0651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.599	C1	C5	C7	123.933
H2	C1	H3	106.953	H2	C1	H4	108.315
H2	C1	C5	110.938	H3	C1	H4	108.315
H3	C1	C5	110.938	H4	C1	C5	111.227
C5	C7	H8	119.516	C5	C7	C9	123.449
H6	C5	C7	118.469	C7	C9	C10	178.893
H8	C7	C9	117.035	C9	C10	H11	179.581

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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