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	hartrees
Energy at 0K	-193.916867
Energy at 298.15K	-193.921267
Nuclear repulsion energy	141.265624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3405	54.65
2	A'	3188	3163	17.02
3	A'	3097	3073	5.97
4	A'	3059	3036	21.68
5	A'	2967	2944	24.14
6	A'	2137	2121	0.17
7	A'	1626	1613	11.59
8	A'	1501	1490	10.38
9	A'	1436	1425	0.20
10	A'	1418	1407	1.92
11	A'	1261	1252	15.73
12	A'	1032	1024	3.01
13	A'	951	944	0.57
14	A'	757	751	1.21
15	A'	618	613	55.92
16	A'	555	550	3.37
17	A'	397	394	0.06
18	A'	182	181	0.86
19	A"	3023	3000	23.74
20	A"	1485	1474	7.75
21	A"	1074	1066	2.14
22	A"	911	904	47.09
23	A"	729	723	0.07
24	A"	582	578	50.30
25	A"	545	541	8.22
26	A"	271	269	4.25
27	A"	165	164	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.490	0.790	0.000
H2	-1.637	1.881	0.000
H3	-1.993	0.368	0.888
H4	-1.993	0.368	-0.888
C5	0.547	-2.167	0.000
H6	0.761	-3.216	0.000
C7	0.326	-0.960	0.000
C8	0.000	0.441	0.000
C9	0.969	1.396	0.000
H10	2.031	1.140	0.000
H11	0.713	2.458	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1012	1.1045	1.1045	3.5905	4.5947	2.5220	1.5299	2.5326	3.5378	2.7626
H2	1.1012		1.7905	1.7905	4.5997	5.6330	3.4537	2.1801	2.6509	3.7417	2.4191
H3	1.1045	1.7905		1.7757	3.6968	4.6061	2.8163	2.1832	3.2592	4.1925	3.5325
H4	1.1045	1.7905	1.7757		3.6968	4.6061	2.8163	2.1832	3.2592	4.1925	3.5325
C5	3.5905	4.5997	3.6968	3.6968		1.0707	1.2266	2.6649	3.5877	3.6246	4.6278
H6	4.5947	5.6330	4.6061	4.6061	1.0707		2.2972	3.7355	4.6167	4.5376	5.6742
C7	2.5220	3.4537	2.8163	2.8163	1.2266	2.2972		1.4390	2.4425	2.7052	3.4401
C8	1.5299	2.1801	2.1832	2.1832	2.6649	3.7355	1.4390		1.3606	2.1477	2.1390
C9	2.5326	2.6509	3.2592	3.2592	3.5877	4.6167	2.4425	1.3606		1.0918	1.0926
H10	3.5378	3.7417	4.1925	4.1925	3.6246	4.5376	2.7052	2.1477	1.0918		1.8639
H11	2.7626	2.4191	3.5325	3.5325	4.6278	5.6742	3.4401	2.1390	1.0926	1.8639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.276	C1	C8	C9	122.261
H2	C1	H3	108.533	H2	C1	H4	108.533
H2	C1	C8	110.853	H3	C1	H4	106.991
H3	C1	C8	110.902	H4	C1	C8	110.902
C5	C7	C8	177.283	H6	C5	C7	178.886
C7	C8	C9	121.463	C8	C9	H10	121.888
C8	C9	H11	120.970	H10	C9	H11	117.142

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.408
2	H	0.128
3	H	0.144
4	H	0.144
5	C	-0.447
6	H	0.196
7	C	0.135
8	C	0.139
9	C	-0.258
10	H	0.120
11	H	0.107

	x	y	z	Total
	-0.393	0.233	0.000	0.457
CHELPG
AIM
ESP

<r²>	128.664
(<r²>)^1/2	11.343

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

using model chemistry: BLYP/6-31G

States and conformations

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