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	hartrees
Energy at 0K	-192.935473
Energy at 298.15K	-192.940130
Nuclear repulsion energy	142.891111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3357	65.07
2	A'	3284	3135	5.97
3	A'	3191	3046	1.78
4	A'	3165	3022	10.78
5	A'	3074	2935	11.52
6	A'	2244	2142	0.26
7	A'	1705	1628	9.31
8	A'	1553	1483	15.37
9	A'	1488	1420	0.03
10	A'	1459	1393	8.29
11	A'	1307	1247	17.46
12	A'	1072	1023	4.44
13	A'	981	936	0.17
14	A'	778	743	1.45
15	A'	748	714	50.24
16	A'	580	553	9.11
17	A'	403	384	0.02
18	A'	190	181	1.94
19	A"	3141	2998	9.77
20	A"	1545	1475	10.58
21	A"	1107	1057	4.88
22	A"	964	920	59.54
23	A"	760	725	1.96
24	A"	728	695	53.19
25	A"	554	529	1.79
26	A"	274	261	10.86
27	A"	168	160	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.477	0.780	0.000
H2	-1.624	1.863	0.000
H3	-1.960	0.355	0.886
H4	-1.960	0.355	-0.886
C5	0.542	-2.137	0.000
H6	0.751	-3.178	0.000
C7	0.316	-0.950	0.000
C8	0.000	0.444	0.000
C9	0.963	1.375	0.000
H10	2.012	1.104	0.000
H11	0.717	2.430	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0930	1.0952	1.0952	3.5481	4.5421	2.4915	1.5147	2.5111	3.5033	2.7450
H2	1.0930		1.7812	1.7812	4.5495	5.5728	3.4175	2.1573	2.6331	3.7144	2.4089
H3	1.0952	1.7812		1.7724	3.6411	4.5405	2.7689	2.1528	3.2199	4.1374	3.5011
H4	1.0952	1.7812	1.7724		3.6411	4.5405	2.7689	2.1528	3.2199	4.1374	3.5011
C5	3.5481	4.5495	3.6411	3.6411		1.0614	1.2083	2.6371	3.5367	3.5580	4.5708
H6	4.5421	5.5728	4.5405	4.5405	1.0614		2.2697	3.6985	4.5572	4.4629	5.6083
C7	2.4915	3.4175	2.7689	2.7689	1.2083	2.2697		1.4292	2.4133	2.6635	3.4044
C8	1.5147	2.1573	2.1528	2.1528	2.6371	3.6985	1.4292		1.3393	2.1170	2.1122
C9	2.5111	2.6331	3.2199	3.2199	3.5367	4.5572	2.4133	1.3393		1.0830	1.0842
H10	3.5033	3.7144	4.1374	4.1374	3.5580	4.4629	2.6635	2.1170	1.0830		1.8539
H11	2.7450	2.4089	3.5011	3.5011	4.5708	5.6083	3.4044	2.1122	1.0842	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.599	C1	C8	C9	123.128
H2	C1	H3	108.979	H2	C1	H4	108.979
H2	C1	C8	110.599	H3	C1	H4	108.023
H3	C1	C8	110.103	H4	C1	C8	110.103
C5	C7	C8	178.070	H6	C5	C7	179.482
C7	C8	C9	121.274	C8	C9	H10	121.478
C8	C9	H11	120.910	H10	C9	H11	117.611

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

using model chemistry: mPW1PW91/3-21G

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	-0.647
2	H	0.223
3	H	0.240
4	H	0.240
5	C	-0.380
6	H	0.286
7	C	0.094
8	C	-0.108
9	C	-0.388
10	H	0.226
11	H	0.214

	x	y	z	Total
	-0.359	0.322	0.000	0.483
CHELPG
AIM
ESP

<r²>	125.894
(<r²>)^1/2	11.220

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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