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	hartrees
Energy at 0K	-194.085290
Energy at 298.15K	-194.089625
HF Energy	-194.085290
Nuclear repulsion energy	138.131452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3381	71.69
2	A'	3159	3049	20.88
3	A'	3133	3024	9.79
4	A'	3111	3002	16.03
5	A'	3016	2911	31.85
6	A'	2202	2125	2.67
7	A'	1691	1632	4.42
8	A'	1499	1446	9.94
9	A'	1415	1365	1.37
10	A'	1329	1282	1.01
11	A'	1309	1263	4.65
12	A'	1127	1088	0.21
13	A'	1049	1012	10.37
14	A'	905	874	7.30
15	A'	641	618	43.18
16	A'	537	519	0.83
17	A'	382	369	1.75
18	A'	166	161	1.00
19	A"	3066	2958	19.60
20	A"	1489	1437	4.94
21	A"	1061	1024	0.74
22	A"	999	964	27.37
23	A"	812	783	0.77
24	A"	581	561	43.65
25	A"	448	432	0.25
26	A"	205	198	0.13
27	A"	168	162	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-2.324	-0.467	0.000
H2	-2.751	-0.966	0.879
H3	-2.751	-0.966	-0.879
H4	-2.657	0.575	0.000
C5	-0.832	-0.569	0.000
H6	-0.406	-1.570	0.000
C7	0.000	0.485	0.000
H8	-0.414	1.493	0.000
C9	1.415	0.389	0.000
C10	2.623	0.347	0.000
H11	3.685	0.324	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0975	1.0975	1.0939	1.4962	2.2130	2.5121	2.7371	3.8366	5.0141	6.0616
H2	1.0975		1.7587	1.7766	2.1487	2.5769	3.2328	3.5048	4.4691	5.6022	6.6234
H3	1.0975	1.7587		1.7766	2.1487	2.5769	3.2328	3.5048	4.4691	5.6022	6.6234
H4	1.0939	1.7766	1.7766		2.1543	3.1096	2.6588	2.4237	4.0769	5.2854	6.3475
C5	1.4962	2.1487	2.1487	2.1543		1.0880	1.3430	2.1038	2.4428	3.5741	4.6044
H6	2.2130	2.5769	2.5769	3.1096	1.0880		2.0954	3.0632	2.6751	3.5847	4.5084
C7	2.5121	3.2328	3.2328	2.6588	1.3430	2.0954		1.0894	1.4186	2.6268	3.6888
H8	2.7371	3.5048	3.5048	2.4237	2.1038	3.0632	1.0894		2.1368	3.2465	4.2630
C9	3.8366	4.4691	4.4691	4.0769	2.4428	2.6751	1.4186	2.1368		1.2086	2.2709
C10	5.0141	5.6022	5.6022	5.2854	3.5741	3.5847	2.6268	3.2465	1.2086		1.0624
H11	6.0616	6.6234	6.6234	6.3475	4.6044	4.5084	3.6888	4.2630	2.2709	1.0624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.936	C1	C5	C7	124.365
H2	C1	H3	106.496	H2	C1	H4	108.333
H2	C1	C5	110.938	H3	C1	H4	108.333
H3	C1	C5	110.938	H4	C1	C5	111.613
C5	C7	H8	119.388	C5	C7	C9	124.371
H6	C5	C7	118.700	C7	C9	C10	178.117
H8	C7	C9	116.241	C9	C10	H11	179.226

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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