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	hartrees
Energy at 0K	-194.135844
Energy at 298.15K	-194.140419
HF Energy	-194.135844
Nuclear repulsion energy	143.204977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3342	73.69
2	A'	3240	3118	5.98
3	A'	3150	3032	3.35
4	A'	3117	3000	15.82
5	A'	3033	2920	17.21
6	A'	2199	2117	2.71
7	A'	1675	1612	18.31
8	A'	1496	1440	11.91
9	A'	1440	1387	0.05
10	A'	1413	1361	3.63
11	A'	1288	1240	12.23
12	A'	1035	996	2.97
13	A'	968	932	0.92
14	A'	777	748	1.23
15	A'	680	655	43.77
16	A'	574	552	9.64
17	A'	399	384	0.17
18	A'	190	183	1.72
19	A"	3084	2969	12.12
20	A"	1477	1422	7.45
21	A"	1073	1033	0.28
22	A"	942	907	42.69
23	A"	747	719	0.02
24	A"	659	635	46.18
25	A"	552	531	1.06
26	A"	273	263	9.18
27	A"	178	172	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.481	0.730	0.000
H2	-1.668	1.803	0.000
H3	-1.958	0.291	0.878
H4	-1.958	0.291	-0.878
C5	0.550	-2.122	0.000
H6	0.705	-3.172	0.000
C7	0.380	-0.933	0.000
C8	0.000	0.444	0.000
C9	0.927	1.407	0.000
H10	1.982	1.176	0.000
H11	0.641	2.450	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0890	1.0915	1.0915	3.5009	4.4726	2.4950	1.5080	2.5009	3.4914	2.7313
H2	1.0890		1.7720	1.7720	4.5080	5.5119	3.4169	2.1514	2.6250	3.7037	2.3982
H3	1.0915	1.7720		1.7556	3.5893	4.4562	2.7808	2.1513	3.2155	4.1327	3.4911
H4	1.0915	1.7720	1.7556		3.5893	4.4562	2.7808	2.1513	3.2155	4.1327	3.4911
C5	3.5009	4.5080	3.5893	3.5893		1.0615	1.2014	2.6240	3.5489	3.5952	4.5728
H6	4.4726	5.5119	4.4562	4.4562	1.0615		2.2629	3.6839	4.5841	4.5311	5.6223
C7	2.4950	3.4169	2.7808	2.7808	1.2014	2.2629		1.4278	2.4027	2.6483	3.3927
C8	1.5080	2.1514	2.1513	2.1513	2.6240	3.6839	1.4278		1.3368	2.1131	2.1062
C9	2.5009	2.6250	3.2155	3.2155	3.5489	4.5841	2.4027	1.3368		1.0803	1.0815
H10	3.4914	3.7037	4.1327	4.1327	3.5952	4.5311	2.6483	2.1131	1.0803		1.8500
H11	2.7313	2.3982	3.4911	3.4911	4.5728	5.6223	3.3927	2.1062	1.0815	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.363	C1	C8	C9	122.965
H2	C1	H3	108.718	H2	C1	H4	108.718
H2	C1	C8	110.851	H3	C1	H4	107.075
H3	C1	C8	110.684	H4	C1	C8	110.684
C5	C7	C8	172.728	H6	C5	C7	179.716
C7	C8	C9	120.672	C8	C9	H10	121.547
C8	C9	H11	120.771	H10	C9	H11	117.682

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.228
2	H	0.077
3	H	0.098
4	H	0.098
5	C	0.082
6	H	0.257
7	C	-0.282
8	C	-0.099
9	C	-0.207
10	H	0.107
11	H	0.097

	x	y	z	Total
	-0.395	0.373	0.000	0.544
CHELPG
AIM
ESP

	x	y	z
x	8.406	0.297	0.000
y	0.297	12.641	0.000
z	0.000	0.000	5.692

<r²>	126.114
(<r²>)^1/2	11.230

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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