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	hartrees
Energy at 0K	-193.450202
Energy at 298.15K	-193.454635
HF Energy	-192.754252
Nuclear repulsion energy	142.681664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3312	58.99
2	A'	3351	3131	7.77
3	A'	3245	3032	2.98
4	A'	3238	3026	13.73
5	A'	3129	2923	15.24
6	A'	2155	2013	1.53
7	A'	1711	1599	8.01
8	A'	1557	1455	8.22
9	A'	1485	1388	0.43
10	A'	1457	1362	2.08
11	A'	1327	1240	11.74
12	A'	1061	991	2.98
13	A'	998	932	0.11
14	A'	791	739	1.48
15	A'	613	573	46.08
16	A'	556	519	1.98
17	A'	399	373	0.16
18	A'	183	171	0.73
19	A"	3218	3007	13.02
20	A"	1536	1435	5.74
21	A"	1102	1030	0.08
22	A"	903	844	41.33
23	A"	754	705	1.86
24	A"	573	536	18.65
25	A"	505	472	24.87
26	A"	264	247	2.85
27	A"	181	169	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.822	0.000
H2	-1.573	1.903	0.000
H3	-1.957	0.415	0.878
H4	-1.957	0.415	-0.878
C5	0.502	-2.162	0.000
H6	0.701	-3.205	0.000
C7	0.296	-0.957	0.000
C8	0.000	0.444	0.000
C9	0.990	1.354	0.000
H10	2.028	1.057	0.000
H11	0.768	2.411	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0874	1.0888	1.0888	3.5691	4.5684	2.4976	1.5047	2.5040	3.4923	2.7344
H2	1.0874		1.7692	1.7692	4.5639	5.5912	3.4170	2.1452	2.6214	3.6990	2.3961
H3	1.0888	1.7692		1.7552	3.6684	4.5761	2.7805	2.1448	3.2150	4.1302	3.4900
H4	1.0888	1.7692	1.7552		3.6684	4.5761	2.7805	2.1448	3.2150	4.1302	3.4900
C5	3.5691	4.5639	3.6684	3.6684		1.0617	1.2222	2.6544	3.5500	3.5625	4.5811
H6	4.5684	5.5912	4.5761	4.5761	1.0617		2.2838	3.7161	4.5682	4.4637	5.6166
C7	2.4976	3.4170	2.7805	2.7805	1.2222	2.2838		1.4327	2.4133	2.6561	3.4015
C8	1.5047	2.1452	2.1448	2.1448	2.6544	3.7161	1.4327		1.3446	2.1182	2.1116
C9	2.5040	2.6214	3.2150	3.2150	3.5500	4.5682	2.4133	1.3446		1.0793	1.0802
H10	3.4923	3.6990	4.1302	4.1302	3.5625	4.4637	2.6561	2.1182	1.0793		1.8494
H11	2.7344	2.3961	3.4900	3.4900	4.5811	5.6166	3.4015	2.1116	1.0802	1.8494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.461	C1	C8	C9	122.903
H2	C1	H3	108.780	H2	C1	H4	108.780
H2	C1	C8	110.675	H3	C1	H4	107.412
H3	C1	C8	110.553	H4	C1	C8	110.553
C5	C7	C8	177.733	H6	C5	C7	178.851
C7	C8	C9	120.636	C8	C9	H10	121.447
C8	C9	H11	120.722	H10	C9	H11	117.830

All results from a given calculation for C₅H₆ (1-Buten-3-yne, 2-methyl-)

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 (1-Buten-3-yne, 2-methyl-)

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

States and conformations

All results from a given calculation for C₅H₆ (1-Buten-3-yne, 2-methyl-)