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	hartrees
Energy at 0K	-194.036075
Energy at 298.15K	-194.040594
Nuclear repulsion energy	143.285236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3333	56.98
2	A'	3266	3117	9.33
3	A'	3172	3028	5.91
4	A'	3152	3008	18.72
5	A'	3060	2921	19.97
6	A'	2225	2124	1.03
7	A'	1706	1628	14.73
8	A'	1514	1445	14.58
9	A'	1449	1383	0.63
10	A'	1425	1360	6.21
11	A'	1306	1247	12.45
12	A'	1040	992	3.43
13	A'	980	936	0.23
14	A'	789	753	1.32
15	A'	654	624	46.88
16	A'	573	547	6.73
17	A'	397	379	0.10
18	A'	186	178	1.51
19	A"	3123	2981	17.10
20	A"	1495	1427	9.82
21	A"	1080	1030	0.69
22	A"	929	886	49.10
23	A"	748	713	0.22
24	A"	622	594	41.28
25	A"	545	521	6.28
26	A"	268	256	8.01
27	A"	176	168	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.461	0.798	0.000
H2	-1.600	1.880	0.000
H3	-1.961	0.383	0.878
H4	-1.961	0.383	-0.878
C5	0.518	-2.137	0.000
H6	0.722	-3.181	0.000
C7	0.308	-0.952	0.000
C8	0.000	0.442	0.000
C9	0.974	1.357	0.000
H10	2.019	1.073	0.000
H11	0.744	2.416	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0903	1.0927	1.0927	3.5401	4.5387	2.4880	1.5035	2.4981	3.4906	2.7345
H2	1.0903		1.7725	1.7725	4.5412	5.5681	3.4144	2.1513	2.6269	3.7081	2.4047
H3	1.0927	1.7725		1.7565	3.6424	4.5466	2.7747	2.1493	3.2147	4.1337	3.4959
H4	1.0927	1.7725	1.7565		3.6424	4.5466	2.7747	2.1493	3.2147	4.1337	3.4959
C5	3.5401	4.5412	3.6424	3.6424		1.0636	1.2038	2.6306	3.5239	3.5440	4.5592
H6	4.5387	5.5681	4.5466	4.5466	1.0636		2.2672	3.6941	4.5450	4.4475	5.5974
C7	2.4880	3.4144	2.7747	2.7747	1.2038	2.2672		1.4274	2.4033	2.6515	3.3965
C8	1.5035	2.1513	2.1493	2.1493	2.6306	3.6941	1.4274		1.3366	2.1155	2.1100
C9	2.4981	2.6269	3.2147	3.2147	3.5239	4.5450	2.4033	1.3366		1.0828	1.0841
H10	3.4906	3.7081	4.1337	4.1337	3.5440	4.4475	2.6515	2.1155	1.0828		1.8522
H11	2.7345	2.4047	3.4959	3.4959	4.5592	5.5974	3.3965	2.1100	1.0841	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.162	C1	C8	C9	123.074
H2	C1	H3	108.567	H2	C1	H4	108.567
H2	C1	C8	111.073	H3	C1	H4	106.977
H3	C1	C8	110.764	H4	C1	C8	110.764
C5	C7	C8	177.623	H6	C5	C7	179.003
C7	C8	C9	120.764	C8	C9	H10	121.593
C8	C9	H11	120.943	H10	C9	H11	117.464

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

using model chemistry: mPW1PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.697
2	H	0.228
3	H	0.244
4	H	0.244
5	C	-0.283
6	H	0.246
7	C	0.074
8	C	-0.084
9	C	-0.415
10	H	0.225
11	H	0.217

	x	y	z	Total
	-0.354	0.333	0.000	0.486
CHELPG
AIM
ESP

<r²>	125.538
(<r²>)^1/2	11.204

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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