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	hartrees
Energy at 0K	-193.954225
Energy at 298.15K	-193.958748
HF Energy	-193.954225
Nuclear repulsion energy	142.842847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3320	68.58
2	A'	3296	3121	5.74
3	A'	3203	3033	1.27
4	A'	3175	3006	12.61
5	A'	3078	2915	13.51
6	A'	2269	2149	0.27
7	A'	1739	1647	9.35
8	A'	1522	1442	10.15
9	A'	1462	1384	0.54
10	A'	1433	1357	3.82
11	A'	1312	1243	12.21
12	A'	1039	984	3.60
13	A'	981	929	0.10
14	A'	790	748	1.50
15	A'	682	646	42.86
16	A'	574	543	7.08
17	A'	394	373	0.11
18	A'	182	173	1.15
19	A"	3147	2980	10.32
20	A"	1503	1423	7.30
21	A"	1082	1025	1.02
22	A"	963	912	44.11
23	A"	768	727	0.05
24	A"	670	634	44.48
25	A"	560	530	2.14
26	A"	281	266	5.57
27	A"	149	141	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.466	0.800	0.000
H2	-1.601	1.884	0.000
H3	-1.962	0.382	0.881
H4	-1.962	0.382	-0.881
C5	0.518	-2.143	0.000
H6	0.714	-3.192	0.000
C7	0.316	-0.956	0.000
C8	0.000	0.445	0.000
C9	0.973	1.361	0.000
H10	2.019	1.076	0.000
H11	0.737	2.421	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0923	1.0945	1.0945	3.5497	4.5487	2.5021	1.5080	2.5026	3.4958	2.7345
H2	1.0923		1.7789	1.7789	4.5508	5.5792	3.4267	2.1522	2.6264	3.7090	2.3983
H3	1.0945	1.7789		1.7624	3.6473	4.5507	2.7851	2.1516	3.2173	4.1361	3.4955
H4	1.0945	1.7789	1.7624		3.6473	4.5507	2.7851	2.1516	3.2173	4.1361	3.4955
C5	3.5497	4.5508	3.6473	3.6473		1.0671	1.2042	2.6400	3.5340	3.5518	4.5694
H6	4.5487	5.5792	4.5507	4.5507	1.0671		2.2712	3.7071	4.5611	4.4633	5.6133
C7	2.5021	3.4267	2.7851	2.7851	1.2042	2.2712		1.4368	2.4088	2.6511	3.4031
C8	1.5080	2.1522	2.1516	2.1516	2.6400	3.7071	1.4368		1.3365	2.1154	2.1085
C9	2.5026	2.6264	3.2173	3.2173	3.5340	4.5611	2.4088	1.3365		1.0843	1.0856
H10	3.4958	3.7090	4.1361	4.1361	3.5518	4.4633	2.6511	2.1154	1.0843		1.8584
H11	2.7345	2.3983	3.4955	3.4955	4.5694	5.6133	3.4031	2.1085	1.0856	1.8584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.335	C1	C8	C9	123.121
H2	C1	H3	108.877	H2	C1	H4	108.877
H2	C1	C8	110.710	H3	C1	H4	107.240
H3	C1	C8	110.523	H4	C1	C8	110.523
C5	C7	C8	176.928	H6	C5	C7	179.097
C7	C8	C9	120.543	C8	C9	H10	121.464
C8	C9	H11	120.694	H10	C9	H11	117.842

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

using model chemistry: M06-2X/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	-0.514
2	H	0.169
3	H	0.185
4	H	0.185
5	C	-0.577
6	H	0.230
7	C	0.283
8	C	0.074
9	C	-0.377
10	H	0.180
11	H	0.162

	x	y	z	Total
	-0.315	0.268	0.000	0.414
CHELPG
AIM
ESP

	x	y	z
x	6.767	0.292	0.000
y	0.292	11.131	0.000
z	0.000	0.000	3.648

<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: M06-2X/6-31G*

States and conformations

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