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	hartrees
Energy at 0K	-193.962733
Energy at 298.15K	-193.967082
Nuclear repulsion energy	141.327063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3409	68.50
2	A'	3167	3172	9.31
3	A'	3069	3073	3.85
4	A'	3042	3047	16.61
5	A'	2952	2957	19.95
6	A'	2130	2134	0.50
7	A'	1613	1616	14.18
8	A'	1424	1427	8.49
9	A'	1377	1380	0.27
10	A'	1351	1353	0.91
11	A'	1243	1245	13.57
12	A'	991	992	3.38
13	A'	937	939	0.93
14	A'	759	760	1.14
15	A'	612	613	37.96
16	A'	542	543	3.23
17	A'	386	386	0.21
18	A'	178	178	0.92
19	A"	3008	3013	15.21
20	A"	1405	1407	5.80
21	A"	1025	1026	0.72
22	A"	888	889	27.50
23	A"	715	716	0.29
24	A"	586	587	29.78
25	A"	531	532	5.74
26	A"	268	268	4.78
27	A"	170	170	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.482	0.799	0.000
H2	-1.630	1.896	0.000
H3	-1.989	0.372	0.891
H4	-1.989	0.372	-0.891
C5	0.532	-2.166	0.000
H6	0.743	-3.223	0.000
C7	0.317	-0.958	0.000
C8	0.000	0.445	0.000
C9	0.981	1.384	0.000
H10	2.043	1.104	0.000
H11	0.733	2.455	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1068	1.1100	1.1100	3.5842	4.5962	2.5148	1.5239	2.5319	3.5379	2.7660
H2	1.1068		1.8009	1.8009	4.6012	5.6418	3.4548	2.1821	2.6606	3.7568	2.4282
H3	1.1100	1.8009		1.7816	3.6867	4.6024	2.8072	2.1804	3.2616	4.1929	3.5413
H4	1.1100	1.8009	1.7816		3.6867	4.6024	2.8072	2.1804	3.2616	4.1929	3.5413
C5	3.5842	4.6012	3.6867	3.6867		1.0778	1.2264	2.6642	3.5783	3.6013	4.6253
H6	4.5962	5.6418	4.6024	4.6024	1.0778		2.3041	3.7420	4.6131	4.5173	5.6780
C7	2.5148	3.4548	2.8072	2.8072	1.2264	2.3041		1.4384	2.4350	2.6889	3.4389
C8	1.5239	2.1821	2.1804	2.1804	2.6642	3.7420	1.4384		1.3584	2.1462	2.1400
C9	2.5319	2.6606	3.2616	3.2616	3.5783	4.6131	2.4350	1.3584		1.0979	1.0993
H10	3.5379	3.7568	4.1929	4.1929	3.6013	4.5173	2.6889	2.1462	1.0979		1.8819
H11	2.7660	2.4282	3.5413	3.5413	4.6253	5.6780	3.4389	2.1400	1.0993	1.8819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.160	C1	C8	C9	122.806
H2	C1	H3	108.654	H2	C1	H4	108.654
H2	C1	C8	111.100	H3	C1	H4	106.745
H3	C1	C8	110.776	H4	C1	C8	110.776
C5	C7	C8	177.396	H6	C5	C7	178.841
C7	C8	C9	121.035	C8	C9	H10	121.433
C8	C9	H11	120.716	H10	C9	H11	117.851

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

using model chemistry: BLYP/cc-pVDZ

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	0.077
2	H	0.004
3	H	0.030
4	H	0.030
5	C	-0.451
6	H	-0.052
7	C	0.557
8	C	-0.289
9	C	0.110
10	H	-0.011
11	H	-0.007

	x	y	z	Total
	-0.413	0.269	0.000	0.493
CHELPG
AIM
ESP

	x	y	z
x	7.713	0.151	0.000
y	0.151	12.508	0.000
z	0.000	0.000	4.148

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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