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	hartrees
Energy at 0K	-192.914879
Energy at 298.15K	-192.919478
Nuclear repulsion energy	142.663074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3356	63.65
2	A'	3264	3132	6.64
3	A'	3173	3044	2.05
4	A'	3147	3019	11.50
5	A'	3057	2933	12.11
6	A'	2227	2136	0.24
7	A'	1689	1621	9.25
8	A'	1545	1483	14.96
9	A'	1479	1419	0.03
10	A'	1450	1391	7.61
11	A'	1296	1243	17.25
12	A'	1065	1022	4.33
13	A'	973	933	0.19
14	A'	772	741	1.36
15	A'	735	705	50.41
16	A'	575	552	8.58
17	A'	400	384	0.02
18	A'	189	181	1.86
19	A"	3122	2995	10.71
20	A"	1537	1475	10.22
21	A"	1100	1055	4.63
22	A"	952	913	58.99
23	A"	752	722	0.68
24	A"	713	684	54.16
25	A"	549	527	1.94
26	A"	271	260	10.34
27	A"	164	158	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.480	0.780	0.000
H2	-1.628	1.865	0.000
H3	-1.964	0.355	0.888
H4	-1.964	0.355	-0.888
C5	0.545	-2.140	0.000
H6	0.754	-3.182	0.000
C7	0.317	-0.951	0.000
C8	0.000	0.444	0.000
C9	0.963	1.378	0.000
H10	2.014	1.109	0.000
H11	0.716	2.435	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0945	1.0968	1.0968	3.5538	4.5488	2.4954	1.5179	2.5154	3.5095	2.7493
H2	1.0945		1.7836	1.7836	4.5565	5.5809	3.4224	2.1612	2.6368	3.7199	2.4121
H3	1.0968	1.7836		1.7750	3.6477	4.5477	2.7738	2.1569	3.2253	4.1448	3.5064
H4	1.0968	1.7836	1.7750		3.6477	4.5477	2.7738	2.1569	3.2253	4.1448	3.5064
C5	3.5538	4.5565	3.6477	3.6477		1.0630	1.2103	2.6404	3.5423	3.5649	4.5779
H6	4.5488	5.5809	4.5477	4.5477	1.0630		2.2733	3.7033	4.5648	4.4719	5.6172
C7	2.4954	3.4224	2.7738	2.7738	1.2103	2.2733		1.4304	2.4171	2.6689	3.4096
C8	1.5179	2.1612	2.1569	2.1569	2.6404	3.7033	1.4304		1.3419	2.1209	2.1160
C9	2.5154	2.6368	3.2253	3.2253	3.5423	4.5648	2.4171	1.3419		1.0847	1.0858
H10	3.5095	3.7199	4.1448	4.1448	3.5649	4.4719	2.6689	2.1209	1.0847		1.8561
H11	2.7493	2.4121	3.5064	3.5064	4.5779	5.6172	3.4096	2.1160	1.0858	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.613	C1	C8	C9	123.063
H2	C1	H3	108.964	H2	C1	H4	108.964
H2	C1	C8	110.591	H3	C1	H4	108.035
H3	C1	C8	110.115	H4	C1	C8	110.115
C5	C7	C8	178.089	H6	C5	C7	179.578
C7	C8	C9	121.324	C8	C9	H10	121.506
C8	C9	H11	120.934	H10	C9	H11	117.559

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

using model chemistry: B3PW91/3-21G*

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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Number	Element	Mulliken
1	C	-0.640
2	H	0.220
3	H	0.237
4	H	0.237
5	C	-0.379
6	H	0.281
7	C	0.103
8	C	-0.107
9	C	-0.385
10	H	0.222
11	H	0.211

	x	y	z	Total
	-0.366	0.319	0.000	0.485
CHELPG
AIM
ESP

<r²>	126.239
(<r²>)^1/2	11.236

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

using model chemistry: B3PW91/3-21G*

States and conformations

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