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	hartrees
Energy at 0K	-193.401734
Energy at 298.15K	-193.405908
HF Energy	-192.744942
Nuclear repulsion energy	137.863962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3319	60.07
2	A	3218	3032	20.38
3	A	3206	3020	6.32
4	A	3193	3009	9.24
5	A	3096	2917	19.31
6	A	2160	2035	0.74
7	A	1727	1628	0.44
8	A	1555	1465	9.69
9	A	1473	1388	1.83
10	A	1363	1285	1.78
11	A	1350	1272	1.20
12	A	1167	1099	0.55
13	A	1074	1012	8.57
14	A	940	885	6.03
15	A	582	549	47.16
16	A	539	508	1.25
17	A	389	367	1.08
18	A	171	161	0.79
19	A	3170	2987	14.83
20	A	1540	1451	7.27
21	A	1098	1034	0.08
22	A	999	941	37.87
23	A	800	753	0.94
24	A	511	482	32.48
25	A	370	349	17.64
26	A	197	186	0.36
27	A	164	154	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	-0.422	0.000
H2	-2.768	-0.906	0.880
H3	-2.768	-0.906	-0.880
H4	-2.636	0.627	0.000
C5	-0.843	-0.550	0.000
H6	-0.425	-1.556	0.000
C7	0.000	0.498	0.000
H8	-0.404	1.510	0.000
C9	1.419	0.366	0.000
C10	2.638	0.282	0.000
H11	3.701	0.194	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0952	1.0952	1.0931	1.4943	2.2179	2.5067	2.7296	3.8328	5.0195	6.0639
H2	1.0952		1.7605	1.7734	2.1466	2.5854	3.2262	3.4932	4.4638	5.6047	6.6205
H3	1.0952	1.7605		1.7734	2.1466	2.5854	3.2262	3.4932	4.4638	5.6047	6.6205
H4	1.0931	1.7734	1.7734		2.1454	3.1073	2.6390	2.4001	4.0635	5.2854	6.3515
C5	1.4943	2.1466	2.1466	2.1454		1.0891	1.3452	2.1067	2.4406	3.5791	4.6042
H6	2.2179	2.5854	2.5854	3.1073	1.0891		2.0982	3.0666	2.6643	3.5728	4.4823
C7	2.5067	3.2262	3.2262	2.6390	1.3452	2.0982		1.0896	1.4254	2.6472	3.7134
H8	2.7296	3.4932	3.4932	2.4001	2.1067	3.0666	1.0896		2.1524	3.2809	4.3106
C9	3.8328	4.4638	4.4638	4.0635	2.4406	2.6643	1.4254	2.1524		1.2219	2.2881
C10	5.0195	5.6047	5.6047	5.2854	3.5791	3.5728	2.6472	3.2809	1.2219		1.0662
H11	6.0639	6.6205	6.6205	6.3515	4.6042	4.4823	3.7134	4.3106	2.2881	1.0662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.442	C1	C5	C7	123.876
H2	C1	H3	106.983	H2	C1	H4	108.271
H2	C1	C5	111.044	H3	C1	H4	108.271
H3	C1	C5	111.044	H4	C1	C5	111.074
C5	C7	H8	119.453	C5	C7	C9	123.467
H6	C5	C7	118.682	C7	C9	C10	178.638
H8	C7	C9	117.079	C9	C10	H11	179.251

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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*

States and conformations

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