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	hartrees
Energy at 0K	-193.305037
Energy at 298.15K	-193.309739
HF Energy	-192.746422
Nuclear repulsion energy	143.217273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3320	59.21
2	A'	3371	3114	8.62
3	A'	3282	3032	3.41
4	A'	3253	3005	17.11
5	A'	3160	2919	17.45
6	A'	2330	2152	0.35
7	A'	1804	1666	9.47
8	A'	1589	1468	10.07
9	A'	1526	1409	1.60
10	A'	1503	1388	2.96
11	A'	1365	1261	13.23
12	A'	1091	1008	3.25
13	A'	1020	942	0.04
14	A'	807	745	1.97
15	A'	697	644	47.37
16	A'	595	550	7.69
17	A'	411	380	0.10
18	A'	199	184	1.16
19	A"	3230	2983	16.25
20	A"	1569	1450	6.86
21	A"	1136	1049	0.37
22	A"	985	910	48.67
23	A"	785	725	0.91
24	A"	658	607	44.35
25	A"	569	525	5.16
26	A"	286	264	5.33
27	A"	187	173	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.461	0.812	0.000
H2	-1.587	1.893	0.000
H3	-1.959	0.402	0.878
H4	-1.959	0.402	-0.878
C5	0.513	-2.142	0.000
H6	0.712	-3.185	0.000
C7	0.301	-0.961	0.000
C8	0.000	0.448	0.000
C9	0.981	1.348	0.000
H10	2.020	1.054	0.000
H11	0.766	2.406	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0879	1.0898	1.0898	3.5530	4.5500	2.4999	1.5056	2.4997	3.4890	2.7386
H2	1.0879		1.7699	1.7699	4.5488	5.5744	3.4221	2.1464	2.6254	3.7031	2.4086
H3	1.0898	1.7699		1.7565	3.6538	4.5576	2.7812	2.1469	3.2104	4.1260	3.4947
H4	1.0898	1.7699	1.7565		3.6538	4.5576	2.7812	2.1469	3.2104	4.1260	3.4947
C5	3.5530	4.5488	3.6538	3.6538		1.0618	1.2000	2.6403	3.5210	3.5339	4.5556
H6	4.5500	5.5744	4.5576	4.5576	1.0618		2.2618	3.7021	4.5405	4.4363	5.5916
C7	2.4999	3.4221	2.7812	2.7812	1.2000	2.2618		1.4407	2.4064	2.6485	3.3992
C8	1.5056	2.1464	2.1469	2.1469	2.6403	3.7021	1.4407		1.3311	2.1089	2.1030
C9	2.4997	2.6254	3.2104	3.2104	3.5210	4.5405	2.4064	1.3311		1.0794	1.0804
H10	3.4890	3.7031	4.1260	4.1260	3.5339	4.4363	2.6485	2.1089	1.0794		1.8438
H11	2.7386	2.4086	3.4947	3.4947	4.5556	5.5916	3.3992	2.1030	1.0804	1.8438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.085	C1	C8	C9	123.465
H2	C1	H3	108.732	H2	C1	H4	108.732
H2	C1	C8	110.683	H3	C1	H4	107.390
H3	C1	C8	110.606	H4	C1	C8	110.606
C5	C7	C8	178.072	H6	C5	C7	179.298
C7	C8	C9	120.450	C8	C9	H10	121.713
C8	C9	H11	121.051	H10	C9	H11	117.236

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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