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	hartrees
Energy at 0K	-191.551065
Energy at 298.15K	-191.555055
Nuclear repulsion energy	139.941913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3312	131.97
2	A'	3449	3191	0.03
3	A'	3380	3127	0.77
4	A'	3296	3049	20.28
5	A'	3202	2962	0.51
6	A'	2267	2097	25.95
7	A'	1726	1597	1.03
8	A'	1627	1505	5.93
9	A'	1516	1403	0.11
10	A'	1499	1387	0.13
11	A'	1313	1215	20.01
12	A'	1075	994	4.05
13	A'	983	910	0.18
14	A'	771	713	1.05
15	A'	676	626	19.53
16	A'	554	512	1.94
17	A'	386	357	0.05
18	A'	181	167	0.67
19	A"	3349	3098	0.71
20	A"	1618	1497	4.01
21	A"	1116	1032	2.27
22	A"	911	843	22.32
23	A"	763	706	0.33
24	A"	648	600	16.62
25	A"	529	489	2.64
26	A"	254	235	2.46
27	A"	136	126	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.512	0.818	0.000
H2	-1.637	1.919	0.000
H3	-2.014	0.398	0.897
H4	-2.014	0.398	-0.897
C5	0.559	-2.182	0.000
H6	0.780	-3.247	0.000
C7	0.318	-0.985	0.000
C8	0.000	0.447	0.000
C9	0.983	1.393	0.000
H10	2.053	1.121	0.000
H11	0.740	2.470	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1078	1.1109	1.1109	3.6454	4.6659	2.5687	1.5565	2.5603	3.5776	2.7929
H2	1.1078		1.8056	1.8056	4.6519	5.7027	3.5006	2.2014	2.6726	3.7755	2.4404
H3	1.1109	1.8056		1.7950	3.7527	4.6789	2.8557	2.2053	3.2831	4.2271	3.5615
H4	1.1109	1.8056	1.7950		3.7527	4.6789	2.8557	2.2053	3.2831	4.2271	3.5615
C5	3.6454	4.6519	3.7527	3.7527		1.0869	1.2211	2.6879	3.6005	3.6253	4.6561
H6	4.6659	5.7027	4.6789	4.6789	1.0869		2.3080	3.7748	4.6441	4.5492	5.7170
C7	2.5687	3.5006	2.8557	2.8557	1.2211	2.3080		1.4669	2.4697	2.7289	3.4812
C8	1.5565	2.2014	2.2053	2.2053	2.6879	3.7748	1.4669		1.3646	2.1609	2.1545
C9	2.5603	2.6726	3.2831	3.2831	3.6005	4.6441	2.4697	1.3646		1.1039	1.1043
H10	3.5776	3.7755	4.2271	4.2271	3.6253	4.5492	2.7289	2.1609	1.1039		1.8828
H11	2.7929	2.4404	3.5615	3.5615	4.6561	5.7170	3.4812	2.1545	1.1043	1.8828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.306	C1	C8	C9	122.305
H2	C1	H3	108.932	H2	C1	H4	108.932
H2	C1	C8	110.297	H3	C1	H4	107.778
H3	C1	C8	110.421	H4	C1	C8	110.421
C5	C7	C8	178.880	H6	C5	C7	179.670
C7	C8	C9	121.389	C8	C9	H10	121.819
C8	C9	H11	121.181	H10	C9	H11	117.000

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

using model chemistry: BLYP/STO-3G

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	-0.211
2	H	0.081
3	H	0.086
4	H	0.086
5	C	-0.128
6	H	0.113
7	C	-0.044
8	C	0.000
9	C	-0.145
10	H	0.083
11	H	0.078

	x	y	z	Total
	-0.294	0.269	0.000	0.399
CHELPG
AIM
ESP

	x	y	z
x	3.956	0.082	0.000
y	0.082	7.748	0.000
z	0.000	0.000	1.509

<r²>	129.662
(<r²>)^1/2	11.387

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

using model chemistry: BLYP/STO-3G

States and conformations

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