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	hartrees
Energy at 0K	-194.015281
Energy at 298.15K	-194.019640
Nuclear repulsion energy	142.028799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3391	64.22
2	A'	3154	3142	10.78
3	A'	3067	3055	5.60
4	A'	3035	3023	20.00
5	A'	2955	2944	20.67
6	A'	2124	2116	0.82
7	A'	1607	1601	15.13
8	A'	1461	1455	10.92
9	A'	1396	1391	0.05
10	A'	1373	1368	2.66
11	A'	1241	1236	13.35
12	A'	1004	1000	2.63
13	A'	935	932	0.92
14	A'	753	750	1.14
15	A'	626	623	44.54
16	A'	552	550	4.52
17	A'	389	387	0.16
18	A'	180	180	1.13
19	A"	3002	2990	19.05
20	A"	1442	1436	7.45
21	A"	1040	1036	0.38
22	A"	885	881	39.45
23	A"	716	713	0.32
24	A"	592	589	36.58
25	A"	524	522	6.93
26	A"	258	257	5.98
27	A"	166	165	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.483	0.791	0.000
H2	-1.629	1.879	0.000
H3	-1.983	0.368	0.885
H4	-1.983	0.368	-0.885
C5	0.539	-2.152	0.000
H6	0.752	-3.198	0.000
C7	0.321	-0.956	0.000
C8	0.000	0.441	0.000
C9	0.971	1.381	0.000
H10	2.026	1.110	0.000
H11	0.724	2.443	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0977	1.1006	1.1006	3.5707	4.5724	2.5113	1.5237	2.5241	3.5236	2.7562
H2	1.0977		1.7861	1.7861	4.5769	5.6075	3.4410	2.1730	2.6475	3.7351	2.4192
H3	1.1006	1.7861		1.7692	3.6736	4.5806	2.8007	2.1725	3.2458	4.1720	3.5229
H4	1.1006	1.7861	1.7692		3.6736	4.5806	2.8007	2.1725	3.2458	4.1720	3.5229
C5	3.5707	4.5769	3.6736	3.6736		1.0676	1.2151	2.6480	3.5588	3.5846	4.5979
H6	4.5724	5.6075	4.5806	4.5806	1.0676		2.2826	3.7155	4.5839	4.4923	5.6405
C7	2.5113	3.4410	2.8007	2.8007	1.2151	2.2826		1.4335	2.4261	2.6794	3.4228
C8	1.5237	2.1730	2.1725	2.1725	2.6480	3.7155	1.4335		1.3518	2.1339	2.1286
C9	2.5241	2.6475	3.2458	3.2458	3.5588	4.5839	2.4261	1.3518		1.0890	1.0903
H10	3.5236	3.7351	4.1720	4.1720	3.5846	4.4923	2.6794	2.1339	1.0890		1.8633
H11	2.7562	2.4192	3.5229	3.5229	4.5979	5.6405	3.4228	2.1286	1.0903	1.8633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.219	C1	C8	C9	122.648
H2	C1	H3	108.678	H2	C1	H4	108.678
H2	C1	C8	110.933	H3	C1	H4	106.988
H3	C1	C8	110.723	H4	C1	C8	110.723
C5	C7	C8	177.447	H6	C5	C7	178.878
C7	C8	C9	121.133	C8	C9	H10	121.546
C8	C9	H11	120.934	H10	C9	H11	117.521

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

using model chemistry: BLYP/6-311G**

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	-0.233
2	H	0.100
3	H	0.121
4	H	0.121
5	C	-0.116
6	H	0.111
7	C	0.021
8	C	-0.195
9	C	-0.124
10	H	0.100
11	H	0.092

	x	y	z	Total
	-0.385	0.305	0.000	0.491
CHELPG
AIM
ESP

	x	y	z
x	7.851	0.202	0.000
y	0.202	12.506	0.000
z	0.000	0.000	4.518

<r²>	127.813
(<r²>)^1/2	11.305

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

using model chemistry: BLYP/6-311G**

States and conformations

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