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	hartrees
Energy at 0K	-194.126043
Energy at 298.15K	-194.130613
Nuclear repulsion energy	143.231898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3462	3348	74.88
2	A'	3231	3124	5.74
3	A'	3143	3039	3.16
4	A'	3109	3006	15.65
5	A'	3026	2926	16.78
6	A'	2195	2122	3.59
7	A'	1672	1617	19.10
8	A'	1497	1448	12.32
9	A'	1440	1392	0.04
10	A'	1412	1366	3.83
11	A'	1285	1243	12.09
12	A'	1033	999	2.99
13	A'	967	935	0.96
14	A'	775	750	1.17
15	A'	678	656	41.80
16	A'	572	553	9.91
17	A'	399	386	0.14
18	A'	189	183	1.82
19	A"	3077	2975	11.37
20	A"	1478	1430	7.94
21	A"	1071	1036	0.21
22	A"	941	910	41.66
23	A"	745	720	0.01
24	A"	655	634	44.29
25	A"	550	532	1.20
26	A"	270	261	9.37
27	A"	177	171	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.467	0.794	0.000
H2	-1.607	1.873	0.000
H3	-1.964	0.376	0.877
H4	-1.964	0.376	-0.877
C5	0.529	-2.135	0.000
H6	0.734	-3.177	0.000
C7	0.312	-0.953	0.000
C8	0.000	0.441	0.000
C9	0.969	1.362	0.000
H10	2.013	1.085	0.000
H11	0.732	2.418	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0887	1.0915	1.0915	3.5445	4.5398	2.4927	1.5088	2.5012	3.4924	2.7334
H2	1.0887		1.7718	1.7718	4.5424	5.5666	3.4160	2.1529	2.6262	3.7051	2.4014
H3	1.0915	1.7718		1.7549	3.6457	4.5465	2.7773	2.1519	3.2160	4.1341	3.4934
H4	1.0915	1.7718	1.7549		3.6457	4.5465	2.7773	2.1519	3.2160	4.1341	3.4934
C5	3.5445	4.5424	3.6457	3.6457		1.0616	1.2024	2.6300	3.5251	3.5463	4.5574
H6	4.5398	5.5666	4.5465	4.5465	1.0616		2.2640	3.6916	4.5454	4.4505	5.5947
C7	2.4927	3.4160	2.7773	2.7773	1.2024	2.2640		1.4280	2.4064	2.6551	3.3964
C8	1.5088	2.1529	2.1519	2.1519	2.6300	3.6916	1.4280		1.3370	2.1139	2.1078
C9	2.5012	2.6262	3.2160	3.2160	3.5251	4.5454	2.4064	1.3370		1.0805	1.0817
H10	3.4924	3.7051	4.1341	4.1341	3.5463	4.4505	2.6551	2.1139	1.0805		1.8484
H11	2.7334	2.4014	3.4934	3.4934	4.5574	5.5947	3.3964	2.1078	1.0817	1.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.133	C1	C8	C9	122.912
H2	C1	H3	108.722	H2	C1	H4	108.722
H2	C1	C8	110.922	H3	C1	H4	107.011
H3	C1	C8	110.675	H4	C1	C8	110.675
C5	C7	C8	177.810	H6	C5	C7	179.308
C7	C8	C9	120.955	C8	C9	H10	121.598
C8	C9	H11	120.902	H10	C9	H11	117.500

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.546
2	H	0.131
3	H	0.160
4	H	0.160
5	C	-0.151
6	H	0.229
7	C	-0.209
8	C	0.472
9	C	-0.541
10	H	0.150
11	H	0.144

	x	y	z	Total
	-0.397	0.383	0.000	0.551
CHELPG
AIM
ESP

	x	y	z
x	8.895	0.283	0.000
y	0.283	12.925	0.000
z	0.000	0.000	6.318

<r²>	126.123
(<r²>)^1/2	11.230

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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