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	hartrees
Energy at 0K	-193.407015
Energy at 298.15K	-193.411274
HF Energy	-192.746667
Nuclear repulsion energy	137.915035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3313	57.87
2	A	3222	3024	22.69
3	A	3215	3018	2.78
4	A	3182	2986	13.43
5	A	3094	2904	20.71
6	A	2278	2138	0.11
7	A	1769	1660	0.78
8	A	1552	1457	9.59
9	A	1477	1386	1.83
10	A	1371	1287	1.65
11	A	1356	1273	1.17
12	A	1167	1096	0.40
13	A	1074	1008	8.20
14	A	941	884	5.35
15	A	616	578	49.71
16	A	550	516	0.37
17	A	393	368	1.40
18	A	174	163	0.84
19	A	3159	2965	17.56
20	A	1537	1443	7.28
21	A	1102	1034	0.28
22	A	999	938	38.63
23	A	805	755	0.78
24	A	540	507	43.29
25	A	399	374	9.65
26	A	193	181	0.22
27	A	166	155	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.336	-0.413	0.000
H2	-2.771	-0.897	0.882
H3	-2.771	-0.897	-0.882
H4	-2.639	0.638	0.000
C5	-0.842	-0.544	0.000
H6	-0.432	-1.552	0.000
C7	0.000	0.500	0.000
H8	-0.391	1.516	0.000
C9	1.429	0.358	0.000
C10	2.634	0.268	0.000
H11	3.697	0.176	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0958	1.0958	1.0939	1.4996	2.2191	2.5080	2.7394	3.8429	5.0170	6.0617
H2	1.0958		1.7632	1.7753	2.1501	2.5845	3.2261	3.5022	4.4712	5.5997	6.6156
H3	1.0958	1.7632		1.7753	2.1501	2.5845	3.2261	3.5022	4.4712	5.5997	6.6156
H4	1.0939	1.7753	1.7753		2.1506	3.1095	2.6425	2.4133	4.0771	5.2862	6.3526
C5	1.4996	2.1501	2.1501	2.1506		1.0888	1.3410	2.1085	2.4435	3.5703	4.5959
H6	2.2191	2.5845	2.5845	3.1095	1.0888		2.0969	3.0683	2.6667	3.5661	4.4760
C7	2.5080	3.2261	3.2261	2.6425	1.3410	2.0969		1.0887	1.4356	2.6446	3.7111
H8	2.7394	3.5022	3.5022	2.4133	2.1085	3.0683	1.0887		2.1564	3.2723	4.3016
C9	3.8429	4.4712	4.4712	4.0771	2.4435	2.6667	1.4356	2.1564		1.2091	2.2756
C10	5.0170	5.5997	5.5997	5.2862	3.5703	3.5661	2.6446	3.2723	1.2091		1.0665
H11	6.0617	6.6156	6.6156	6.3526	4.5959	4.4760	3.7111	4.3016	2.2756	1.0665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.152	C1	C5	C7	123.902
H2	C1	H3	107.128	H2	C1	H4	108.332
H2	C1	C5	110.918	H3	C1	H4	108.332
H3	C1	C5	110.918	H4	C1	C5	111.072
C5	C7	H8	120.057	C5	C7	C9	123.257
H6	C5	C7	118.946	C7	C9	C10	178.611
H8	C7	C9	116.686	C9	C10	H11	179.303

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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