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	hartrees
Energy at 0K	-192.922003
Energy at 298.15K	-192.926674
HF Energy	-192.922003
Nuclear repulsion energy	142.807050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3323	68.38
2	A'	3286	3114	5.45
3	A'	3194	3027	1.33
4	A'	3174	3009	10.59
5	A'	3087	2926	11.15
6	A'	2262	2144	0.25
7	A'	1726	1636	10.18
8	A'	1561	1479	16.23
9	A'	1497	1419	0.04
10	A'	1473	1396	10.06
11	A'	1312	1244	18.08
12	A'	1083	1026	4.46
13	A'	982	931	0.17
14	A'	775	734	1.58
15	A'	771	731	50.69
16	A'	585	555	10.24
17	A'	413	391	0.02
18	A'	192	182	1.97
19	A"	3155	2991	9.63
20	A"	1548	1467	11.23
21	A"	1116	1058	5.89
22	A"	978	927	59.70
23	A"	766	726	15.22
24	A"	741	702	42.07
25	A"	558	528	1.45
26	A"	271	257	11.08
27	A"	160	152	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.481	0.768	0.000
H2	-1.642	1.849	0.000
H3	-1.961	0.338	0.886
H4	-1.961	0.338	-0.886
C5	0.544	-2.133	0.000
H6	0.719	-3.181	0.000
C7	0.340	-0.947	0.000
C8	0.000	0.446	0.000
C9	0.954	1.382	0.000
H10	2.004	1.119	0.000
H11	0.699	2.437	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0932	1.0955	1.0955	3.5371	4.5196	2.5007	1.5150	2.5106	3.5026	2.7449
H2	1.0932		1.7803	1.7803	4.5424	5.5562	3.4273	2.1598	2.6377	3.7191	2.4140
H3	1.0955	1.7803		1.7716	3.6280	4.5105	2.7798	2.1543	3.2203	4.1374	3.5019
H4	1.0955	1.7803	1.7716		3.6280	4.5105	2.7798	2.1543	3.2203	4.1374	3.5019
C5	3.5371	4.5424	3.6280	3.6280		1.0624	1.2030	2.6358	3.5389	3.5647	4.5718
H6	4.5196	5.5562	4.5105	4.5105	1.0624		2.2654	3.6975	4.5690	4.4879	5.6171
C7	2.5007	3.4273	2.7798	2.7798	1.2030	2.2654		1.4343	2.4092	2.6537	3.4027
C8	1.5150	2.1598	2.1543	2.1543	2.6358	3.6975	1.4343		1.3364	2.1144	2.1093
C9	2.5106	2.6377	3.2203	3.2203	3.5389	4.5690	2.4092	1.3364		1.0832	1.0844
H10	3.5026	3.7191	4.1374	4.1374	3.5647	4.4879	2.6537	2.1144	1.0832		1.8546
H11	2.7449	2.4140	3.5019	3.5019	4.5718	5.6171	3.4027	2.1093	1.0844	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.943	C1	C8	C9	123.286
H2	C1	H3	108.856	H2	C1	H4	108.856
H2	C1	C8	110.767	H3	C1	H4	107.910
H3	C1	C8	110.193	H4	C1	C8	110.193
C5	C7	C8	176.095	H6	C5	C7	179.684
C7	C8	C9	120.771	C8	C9	H10	121.473
C8	C9	H11	120.876	H10	C9	H11	117.651

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

using model chemistry: wB97X-D/3-21G*

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	-0.634
2	H	0.218
3	H	0.235
4	H	0.235
5	C	-0.398
6	H	0.292
7	C	0.096
8	C	-0.091
9	C	-0.393
10	H	0.225
11	H	0.212

	x	y	z	Total
	-0.356	0.325	0.000	0.482
CHELPG
AIM
ESP

	x	y	z
x	6.230	0.280	0.000
y	0.280	10.644	0.000
z	0.000	0.000	3.022

<r²>	126.039
(<r²>)^1/2	11.227

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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