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	hartrees
Energy at 0K	-193.462493
Energy at 298.15K	-193.466794
HF Energy	-192.761491
Nuclear repulsion energy	142.521979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3315	60.63
2	A'	3342	3139	7.17
3	A'	3237	3040	3.66
4	A'	3227	3031	14.49
5	A'	3118	2929	18.47
6	A'	2138	2008	0.04
7	A'	1694	1591	13.97
8	A'	1544	1450	11.57
9	A'	1476	1386	0.53
10	A'	1448	1360	3.99
11	A'	1319	1239	11.72
12	A'	1056	992	2.45
13	A'	994	934	0.21
14	A'	787	739	1.49
15	A'	622	584	60.46
16	A'	550	517	2.84
17	A'	399	375	0.09
18	A'	180	169	1.49
19	A"	3208	3013	10.42
20	A"	1517	1424	7.79
21	A"	1083	1017	0.40
22	A"	883	830	53.96
23	A"	729	685	2.40
24	A"	567	533	43.89
25	A"	428	402	15.69
26	A"	242	227	5.43
27	A"	170	159	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.822	0.000
H2	-1.572	1.904	0.000
H3	-1.957	0.415	0.879
H4	-1.957	0.415	-0.879
C5	0.500	-2.165	0.000
H6	0.697	-3.210	0.000
C7	0.296	-0.957	0.000
C8	0.000	0.445	0.000
C9	0.993	1.356	0.000
H10	2.031	1.058	0.000
H11	0.770	2.414	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0880	1.0894	1.0894	3.5713	4.5714	2.4986	1.5058	2.5085	3.4970	2.7376
H2	1.0880		1.7712	1.7712	4.5662	5.5945	3.4174	2.1450	2.6234	3.7016	2.3968
H3	1.0894	1.7712		1.7577	3.6690	4.5772	2.7804	2.1451	3.2186	4.1338	3.4927
H4	1.0894	1.7712	1.7577		3.6690	4.5772	2.7804	2.1451	3.2186	4.1338	3.4927
C5	3.5713	4.5662	3.6690	3.6690		1.0631	1.2247	2.6574	3.5555	3.5682	4.5865
H6	4.5714	5.5945	4.5772	4.5772	1.0631		2.2877	3.7205	4.5754	4.4713	5.6237
C7	2.4986	3.4174	2.7804	2.7804	1.2247	2.2877		1.4332	2.4161	2.6592	3.4040
C8	1.5058	2.1450	2.1451	2.1451	2.6574	3.7205	1.4332		1.3478	2.1217	2.1137
C9	2.5085	2.6234	3.2186	3.2186	3.5555	4.5754	2.4161	1.3478		1.0800	1.0809
H10	3.4970	3.7016	4.1338	4.1338	3.5682	4.4713	2.6592	2.1217	1.0800		1.8519
H11	2.7376	2.3968	3.4927	3.4927	4.5865	5.6237	3.4040	2.1137	1.0809	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.430	C1	C8	C9	122.966
H2	C1	H3	108.870	H2	C1	H4	108.870
H2	C1	C8	110.547	H3	C1	H4	107.549
H3	C1	C8	110.465	H4	C1	C8	110.465
C5	C7	C8	177.638	H6	C5	C7	178.882
C7	C8	C9	120.604	C8	C9	H10	121.441
C8	C9	H11	120.595	H10	C9	H11	117.964

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

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

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

States and conformations

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