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	hartrees
Energy at 0K	-193.430201
Energy at 298.15K	-193.434679
HF Energy	-192.745373
Nuclear repulsion energy	142.684089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3315	54.43
2	A'	3308	3103	8.55
3	A'	3219	3020	2.66
4	A'	3197	3000	15.59
5	A'	3104	2912	14.52
6	A'	2280	2140	0.40
7	A'	1747	1639	9.14
8	A'	1557	1461	10.30
9	A'	1489	1397	1.77
10	A'	1467	1377	3.40
11	A'	1338	1255	12.25
12	A'	1066	1000	3.30
13	A'	999	937	0.04
14	A'	793	744	1.72
15	A'	626	587	50.99
16	A'	573	537	2.84
17	A'	403	378	0.11
18	A'	190	178	0.87
19	A"	3174	2979	13.76
20	A"	1537	1442	7.19
21	A"	1107	1039	0.31
22	A"	915	859	47.27
23	A"	754	708	2.03
24	A"	586	550	24.39
25	A"	518	486	24.01
26	A"	270	254	3.46
27	A"	181	170	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.466	0.807	0.000
H2	-1.595	1.893	0.000
H3	-1.963	0.392	0.883
H4	-1.963	0.392	-0.883
C5	0.512	-2.152	0.000
H6	0.709	-3.201	0.000
C7	0.306	-0.961	0.000
C8	0.000	0.450	0.000
C9	0.984	1.360	0.000
H10	2.030	1.072	0.000
H11	0.764	2.424	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0931	1.0948	1.0948	3.5594	4.5601	2.5033	1.5090	2.5120	3.5065	2.7543
H2	1.0931		1.7795	1.7795	4.5606	5.5903	3.4288	2.1509	2.6337	3.7173	2.4181
H3	1.0948	1.7795		1.7655	3.6575	4.5638	2.7856	2.1532	3.2255	4.1461	3.5134
H4	1.0948	1.7795	1.7655		3.6575	4.5638	2.7856	2.1532	3.2255	4.1461	3.5134
C5	3.5594	4.5606	3.6575	3.6575		1.0669	1.2091	2.6518	3.5441	3.5638	4.5828
H6	4.5601	5.5903	4.5638	4.5638	1.0669		2.2759	3.7186	4.5691	4.4720	5.6246
C7	2.5033	3.4288	2.7856	2.7856	1.2091	2.2759		1.4433	2.4179	2.6653	3.4152
C8	1.5090	2.1509	2.1532	2.1532	2.6518	3.7186	1.4433		1.3408	2.1236	2.1166
C9	2.5120	2.6337	3.2255	3.2255	3.5441	4.5691	2.4179	1.3408		1.0852	1.0860
H10	3.5065	3.7173	4.1461	4.1461	3.5638	4.4720	2.6653	2.1236	1.0852		1.8524
H11	2.7543	2.4181	3.5134	3.5134	4.5828	5.6246	3.4152	2.1166	1.0860	1.8524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.955	C1	C8	C9	123.529
H2	C1	H3	108.841	H2	C1	H4	108.841
H2	C1	C8	110.480	H3	C1	H4	107.469
H3	C1	C8	110.566	H4	C1	C8	110.566
C5	C7	C8	177.527	H6	C5	C7	179.104
C7	C8	C9	120.515	C8	C9	H10	121.821
C8	C9	H11	121.066	H10	C9	H11	117.113

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

using model chemistry: MP3=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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All results from a given calculation for C5H6 (1-Buten-3-yne, 2-methyl-)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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