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	hartrees
Energy at 0K	-31.777087
Energy at 298.15K	-31.781713
Nuclear repulsion energy	74.031728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3348	62.18
2	A'	3225	3127	13.83
3	A'	3131	3035	8.70
4	A'	3106	3011	24.88
5	A'	3019	2927	27.03
6	A'	2163	2097	1.49
7	A'	1652	1602	16.01
8	A'	1502	1456	11.10
9	A'	1434	1390	0.16
10	A'	1413	1370	2.21
11	A'	1271	1232	14.85
12	A'	1022	991	2.15
13	A'	955	926	0.50
14	A'	760	737	1.52
15	A'	701	679	68.58
16	A'	568	551	9.44
17	A'	385	373	0.15
18	A'	189	183	1.43
19	A"	3079	2984	24.80
20	A"	1486	1441	7.80
21	A"	1069	1036	0.00
22	A"	923	895	52.07
23	A"	784	760	26.27
24	A"	716	694	51.06
25	A"	577	559	2.38
26	A"	312	302	11.30
27	A"	171	166	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.502	0.672	0.000
H2	-1.707	1.748	0.000
H3	-1.975	0.224	0.884
H4	-1.975	0.224	-0.884
C5	0.697	-2.158	0.000
H6	0.969	-3.191	0.000
C7	0.405	-0.978	0.000
C8	0.000	0.408	0.000
C9	0.921	1.397	0.000
H10	1.988	1.184	0.000
H11	0.616	2.443	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0957	1.0979	1.0979	3.5839	4.5855	2.5213	1.5250	2.5296	3.5273	2.7607
H2	1.0957		1.7827	1.7827	4.5865	5.6173	3.4480	2.1699	2.6513	3.7373	2.4242
H3	1.0979	1.7827		1.7671	3.6867	4.5941	2.8083	2.1715	3.2477	4.1722	3.5240
H4	1.0979	1.7827	1.7671		3.6867	4.5941	2.8083	2.1715	3.2477	4.1722	3.5240
C5	3.5839	4.5865	3.6867	3.6867		1.0681	1.2158	2.6591	3.5622	3.5824	4.6011
H6	4.5855	5.6173	4.5941	4.5941	1.0681		2.2839	3.7272	4.5883	4.4918	5.6444
C7	2.5213	3.4480	2.8083	2.8083	1.2158	2.2839		1.4438	2.4306	2.6795	3.4268
C8	1.5250	2.1699	2.1715	2.1715	2.6591	3.7272	1.4438		1.3517	2.1338	2.1255
C9	2.5296	2.6513	3.2477	3.2477	3.5622	4.5883	2.4306	1.3517		1.0877	1.0889
H10	3.5273	3.7373	4.1722	4.1722	3.5824	4.4918	2.6795	2.1338	1.0877		1.8617
H11	2.7607	2.4242	3.5240	3.5240	4.6011	5.6444	3.4268	2.1255	1.0889	1.8617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.231	C1	C8	C9	123.013
H2	C1	H3	108.714	H2	C1	H4	108.714
H2	C1	C8	110.716	H3	C1	H4	107.171
H3	C1	C8	110.712	H4	C1	C8	110.712
C5	C7	C8	177.645	H6	C5	C7	179.169
C7	C8	C9	120.756	C8	C9	H10	121.657
C8	C9	H11	120.749	H10	C9	H11	117.594

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

using model chemistry: B3LYP/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	-0.600
2	H	0.176
3	H	0.181
4	H	0.181
5	C	-1.112
6	H	0.413
7	C	0.556
8	C	0.413
9	C	-0.583
10	H	0.206
11	H	0.169

	x	y	z	Total
	-0.391	0.327	0.000	0.510
CHELPG
AIM
ESP

	x	y	z
x	7.886	0.094	0.000
y	0.094	12.642	0.000
z	0.000	0.000	4.736

<r²>	104.253
(<r²>)^1/2	10.210

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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