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	hartrees
Energy at 0K	-192.994024
Energy at 298.15K	-192.998640
Nuclear repulsion energy	142.563344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3376	62.09
2	A'	3255	3141	8.21
3	A'	3168	3057	2.59
4	A'	3132	3022	13.49
5	A'	3052	2944	13.64
6	A'	2227	2149	0.19
7	A'	1685	1626	8.93
8	A'	1554	1499	12.60
9	A'	1485	1433	0.08
10	A'	1458	1407	4.45
11	A'	1291	1245	16.27
12	A'	1070	1032	3.60
13	A'	966	932	0.29
14	A'	765	738	1.47
15	A'	729	704	46.44
16	A'	575	555	8.47
17	A'	402	388	0.01
18	A'	189	182	1.62
19	A"	3106	2997	13.47
20	A"	1546	1491	8.49
21	A"	1105	1067	3.45
22	A"	951	917	52.81
23	A"	754	727	0.20
24	A"	706	681	50.22
25	A"	549	529	1.51
26	A"	271	262	8.83
27	A"	170	164	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.486	0.775	0.000
H2	-1.638	1.858	0.000
H3	-1.968	0.348	0.887
H4	-1.968	0.348	-0.887
C5	0.555	-2.139	0.000
H6	0.768	-3.179	0.000
C7	0.323	-0.953	0.000
C8	0.000	0.443	0.000
C9	0.957	1.384	0.000
H10	2.009	1.124	0.000
H11	0.704	2.439	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0938	1.0961	1.0961	3.5576	4.5512	2.5018	1.5229	2.5180	3.5125	2.7508
H2	1.0938		1.7821	1.7821	4.5589	5.5819	3.4271	2.1643	2.6376	3.7197	2.4129
H3	1.0961	1.7821		1.7744	3.6525	4.5516	2.7807	2.1612	3.2275	4.1481	3.5072
H4	1.0961	1.7821	1.7744		3.6525	4.5516	2.7807	2.1612	3.2275	4.1481	3.5072
C5	3.5576	4.5589	3.6525	3.6525		1.0614	1.2088	2.6409	3.5456	3.5719	4.5800
H6	4.5512	5.5819	4.5516	4.5516	1.0614		2.2701	3.7022	4.5662	4.4775	5.6176
C7	2.5018	3.4271	2.7807	2.7807	1.2088	2.2701		1.4325	2.4206	2.6741	3.4125
C8	1.5229	2.1643	2.1612	2.1612	2.6409	3.7022	1.4325		1.3419	2.1210	2.1163
C9	2.5180	2.6376	3.2275	3.2275	3.5456	4.5662	2.4206	1.3419		1.0836	1.0847
H10	3.5125	3.7197	4.1481	4.1481	3.5719	4.4775	2.6741	2.1210	1.0836		1.8523
H11	2.7508	2.4129	3.5072	3.5072	4.5800	5.6176	3.4125	2.1163	1.0847	1.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.635	C1	C8	C9	122.903
H2	C1	H3	108.936	H2	C1	H4	108.936
H2	C1	C8	110.539	H3	C1	H4	108.073
H3	C1	C8	110.152	H4	C1	C8	110.152
C5	C7	C8	177.991	H6	C5	C7	179.427
C7	C8	C9	121.463	C8	C9	H10	121.601
C8	C9	H11	121.046	H10	C9	H11	117.353

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

using model chemistry: B3LYP/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	ESP
1	C	-0.581	-0.405
2	H	0.198	0.122
3	H	0.214	0.135
4	H	0.214	0.135
5	C	-0.360	-0.373
6	H	0.247	0.279
7	C	0.115	-0.031
8	C	-0.086	0.257
9	C	-0.345	-0.545
10	H	0.196	0.213
11	H	0.187	0.213

	x	y	z	Total
	-0.352	0.297	0.000	0.461
CHELPG
AIM
ESP	-0.358	0.303	0.000	0.469

	x	y	z
x	6.296	0.206	0.000
y	0.206	10.895	0.000
z	0.000	0.000	3.025

<r²>	126.564
(<r²>)^1/2	11.250

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

using model chemistry: B3LYP/3-21G

States and conformations

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