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	hartrees
Energy at 0K	-193.493250
Energy at 298.15K	-193.497573
HF Energy	-192.764707
Nuclear repulsion energy	138.049711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3312	63.63
2	A'	3260	3037	23.49
3	A'	3254	3031	1.90
4	A'	3216	2996	15.61
5	A'	3121	2908	26.37
6	A'	2266	2111	2.77
7	A'	1763	1642	0.81
8	A'	1548	1442	10.38
9	A'	1473	1372	1.55
10	A'	1370	1276	1.53
11	A'	1356	1263	2.73
12	A'	1166	1086	0.08
13	A'	1068	995	8.83
14	A'	938	874	4.97
15	A'	659	614	56.94
16	A'	548	510	2.92
17	A'	392	365	2.49
18	A'	173	161	1.57
19	A"	3191	2973	16.35
20	A"	1527	1423	6.82
21	A"	1093	1019	1.95
22	A"	996	928	47.16
23	A"	795	741	0.95
24	A"	581	541	64.05
25	A"	406	379	0.73
26	A"	188	175	0.17
27	A"	164	153	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	-2.339	-0.415	0.000
H2	-2.768	-0.898	0.877
H3	-2.768	-0.898	-0.877
H4	-2.643	0.630	0.000
C5	-0.846	-0.545	0.000
H6	-0.444	-1.550	0.000
C7	0.000	0.497	0.000
H8	-0.381	1.511	0.000
C9	1.430	0.354	0.000
C10	2.640	0.280	0.000
H11	3.696	0.178	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0898	1.0898	1.0880	1.4984	2.2097	2.5104	2.7464	3.8467	5.0270	6.0646
H2	1.0898		1.7547	1.7667	2.1419	2.5688	3.2215	3.5032	4.4679	5.6037	6.6120
H3	1.0898	1.7547		1.7667	2.1419	2.5688	3.2215	3.5032	4.4679	5.6037	6.6120
H4	1.0880	1.7667	1.7667		2.1463	3.0969	2.6459	2.4272	4.0819	5.2938	6.3551
C5	1.4984	2.1419	2.1419	2.1463		1.0835	1.3420	2.1076	2.4474	3.5822	4.6000
H6	2.2097	2.5688	2.5688	3.0969	1.0835		2.0948	3.0620	2.6716	3.5856	4.4865
C7	2.5104	3.2215	3.2215	2.6459	1.3420	2.0948		1.0832	1.4372	2.6486	3.7102
H8	2.7464	3.5032	3.5032	2.4272	2.1076	3.0620	1.0832		2.1489	3.2617	4.2895
C9	3.8467	4.4679	4.4679	4.0819	2.4474	2.6716	1.4372	2.1489		1.2119	2.2732
C10	5.0270	5.6037	5.6037	5.2938	3.5822	3.5856	2.6486	3.2617	1.2119		1.0616
H11	6.0646	6.6120	6.6120	6.3551	4.6000	4.4865	3.7102	4.2895	2.2732	1.0616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.800	C1	C5	C7	124.120
H2	C1	H3	107.239	H2	C1	H4	108.436
H2	C1	C5	110.715	H3	C1	H4	108.436
H3	C1	C5	110.715	H4	C1	C5	111.173
C5	C7	H8	120.322	C5	C7	C9	123.392
H6	C5	C7	119.079	C7	C9	C10	177.803
H8	C7	C9	116.286	C9	C10	H11	178.017

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C5H6 (3-Penten-1-yne, (E)-)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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