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	hartrees
Energy at 0K	-30.856279
Energy at 298.15K	-30.861306
Nuclear repulsion energy	74.610815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3280	62.74
2	A'	3408	3079	15.88
3	A'	3314	2994	10.23
4	A'	3278	2961	33.35
5	A'	3191	2883	34.86
6	A'	2354	2126	2.34
7	A'	1816	1640	16.22
8	A'	1626	1469	9.36
9	A'	1564	1413	1.42
10	A'	1538	1390	1.39
11	A'	1377	1244	15.57
12	A'	1115	1008	1.95
13	A'	1029	930	0.27
14	A'	849	767	64.91
15	A'	800	722	2.83
16	A'	617	557	14.83
17	A'	416	376	0.08
18	A'	211	190	2.27
19	A"	3255	2940	35.45
20	A"	1610	1454	6.23
21	A"	1167	1055	0.10
22	A"	1062	960	58.38
23	A"	895	808	64.47
24	A"	815	736	13.47
25	A"	621	561	0.28
26	A"	327	296	13.58
27	A"	194	176	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	0.678	0.000
H2	-1.696	1.744	0.000
H3	-1.960	0.235	0.877
H4	-1.960	0.235	-0.877
C5	0.690	-2.141	0.000
H6	0.957	-3.165	0.000
C7	0.399	-0.985	0.000
C8	0.000	0.415	0.000
C9	0.920	1.377	0.000
H10	1.972	1.153	0.000
H11	0.634	2.416	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0849	1.0867	1.0867	3.5666	4.5589	2.5205	1.5183	2.5140	3.5001	2.7482
H2	1.0849		1.7655	1.7655	4.5590	5.5802	3.4401	2.1545	2.6408	3.7154	2.4241
H3	1.0867	1.7655		1.7538	3.6650	4.5645	2.7962	2.1543	3.2191	4.1318	3.5001
H4	1.0867	1.7655	1.7538		3.6650	4.5645	2.7962	2.1543	3.2191	4.1318	3.5001
C5	3.5666	4.5590	3.6650	3.6650		1.0586	1.1921	2.6473	3.5253	3.5345	4.5572
H6	4.5589	5.5802	4.5645	4.5645	1.0586		2.2507	3.7059	4.5423	4.4358	5.5906
C7	2.5205	3.4401	2.7962	2.7962	1.1921	2.2507		1.4555	2.4184	2.6542	3.4089
C8	1.5183	2.1545	2.1543	2.1543	2.6473	3.7059	1.4555		1.3308	2.1059	2.0989
C9	2.5140	2.6408	3.2191	3.2191	3.5253	4.5423	2.4184	1.3308		1.0765	1.0777
H10	3.5001	3.7154	4.1318	4.1318	3.5345	4.4358	2.6542	2.1059	1.0765		1.8408
H11	2.7482	2.4241	3.5001	3.5001	4.5572	5.5906	3.4089	2.0989	1.0777	1.8408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.882	C1	C8	C9	123.734
H2	C1	H3	108.782	H2	C1	H4	108.782
H2	C1	C8	110.615	H3	C1	H4	107.599
H3	C1	C8	110.492	H4	C1	C8	110.492
C5	C7	C8	178.217	H6	C5	C7	179.512
C7	C8	C9	120.384	C8	C9	H10	121.688
C8	C9	H11	120.898	H10	C9	H11	117.414

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

using model chemistry: HF/CEP-121G*

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	-0.545
2	H	0.178
3	H	0.178
4	H	0.178
5	C	-1.005
6	H	0.441
7	C	0.446
8	C	0.299
9	C	-0.589
10	H	0.229
11	H	0.191

	x	y	z	Total
	-0.334	0.387	0.000	0.511
CHELPG
AIM
ESP

	x	y	z
x	7.356	0.411	0.000
y	0.411	11.522	0.000
z	0.000	0.000	4.589

<r²>	103.111
(<r²>)^1/2	10.154

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

using model chemistry: HF/CEP-121G*

States and conformations

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