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	hartrees
Energy at 0K	-193.461954
Energy at 298.15K	-193.466161
HF Energy	-192.762803
Nuclear repulsion energy	137.860034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3313	62.41
2	A	3243	3045	21.74
3	A	3231	3035	5.00
4	A	3216	3020	10.48
5	A	3110	2921	25.07
6	A	2145	2014	0.30
7	A	1716	1612	0.71
8	A	1539	1446	11.29
9	A	1458	1369	1.77
10	A	1354	1272	1.49
11	A	1341	1259	2.80
12	A	1160	1090	0.09
13	A	1066	1001	9.58
14	A	932	876	5.91
15	A	621	583	59.06
16	A	538	506	0.74
17	A	387	363	1.85
18	A	168	158	1.45
19	A	3192	2998	12.80
20	A	1518	1426	7.42
21	A	1082	1016	1.27
22	A	988	928	48.96
23	A	783	735	1.19
24	A	540	508	59.26
25	A	377	354	4.40
26	A	190	178	0.31
27	A	158	149	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	-2.334	-0.420	0.000
H2	-2.766	-0.902	0.877
H3	-2.766	-0.902	-0.877
H4	-2.634	0.627	0.000
C5	-0.846	-0.551	0.000
H6	-0.430	-1.553	0.000
C7	0.000	0.498	0.000
H8	-0.399	1.507	0.000
C9	1.420	0.364	0.000
C10	2.642	0.280	0.000
H11	3.702	0.196	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0904	1.0904	1.0886	1.4940	2.2155	2.5078	2.7304	3.8348	5.0247	6.0669
H2	1.0904		1.7546	1.7673	2.1403	2.5788	3.2218	3.4892	4.4604	5.6047	6.6187
H3	1.0904	1.7546		1.7673	2.1403	2.5788	3.2218	3.4892	4.4604	5.6047	6.6187
H4	1.0886	1.7673	1.7673		2.1416	3.0999	2.6376	2.4025	4.0630	5.2876	6.3508
C5	1.4940	2.1403	2.1403	2.1416		1.0847	1.3474	2.1057	2.4434	3.5852	4.6083
H6	2.2155	2.5788	2.5788	3.0999	1.0847		2.0956	3.0599	2.6639	3.5775	4.4867
C7	2.5078	3.2218	3.2218	2.6376	1.3474	2.0956		1.0849	1.4264	2.6507	3.7140
H8	2.7304	3.4892	3.4892	2.4025	2.1057	3.0599	1.0849		2.1485	3.2787	4.3051
C9	3.8348	4.4604	4.4604	4.0630	2.4434	2.6639	1.4264	2.1485		1.2245	2.2878
C10	5.0247	5.6047	5.6047	5.2876	3.5852	3.5775	2.6507	3.2787	1.2245		1.0633
H11	6.0669	6.6187	6.6187	6.3508	4.6083	4.4867	3.7140	4.3051	2.2878	1.0633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.568	C1	C5	C7	123.831
H2	C1	H3	107.139	H2	C1	H4	108.396
H2	C1	C5	110.853	H3	C1	H4	108.396
H3	C1	C5	110.853	H4	C1	C5	111.071
C5	C7	H8	119.549	C5	C7	C9	123.468
H6	C5	C7	118.601	C7	C9	C10	178.483
H8	C7	C9	116.983	C9	C10	H11	179.327

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

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

States and conformations

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