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	hartrees
Energy at 0K	-192.784244
Energy at 298.15K	-192.789184
Nuclear repulsion energy	143.656580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3285	58.05
2	A'	3397	3072	14.46
3	A'	3311	2994	10.03
4	A'	3265	2953	30.83
5	A'	3187	2882	30.61
6	A'	2377	2150	1.35
7	A'	1840	1664	14.08
8	A'	1629	1473	11.24
9	A'	1569	1419	1.15
10	A'	1546	1398	2.23
11	A'	1390	1257	14.36
12	A'	1125	1018	2.56
13	A'	1038	939	0.29
14	A'	809	732	3.05
15	A'	789	714	44.15
16	A'	619	559	13.54
17	A'	423	382	0.10
18	A'	208	188	2.01
19	A"	3240	2930	32.81
20	A"	1612	1458	7.25
21	A"	1174	1062	0.15
22	A"	1061	960	51.34
23	A"	819	741	0.19
24	A"	770	697	48.41
25	A"	594	538	0.95
26	A"	297	268	10.53
27	A"	197	178	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.798	0.000
H2	-1.610	1.872	0.000
H3	-1.959	0.384	0.874
H4	-1.959	0.384	-0.874
C5	0.528	-2.128	0.000
H6	0.733	-3.163	0.000
C7	0.313	-0.962	0.000
C8	0.000	0.449	0.000
C9	0.968	1.351	0.000
H10	2.004	1.067	0.000
H11	0.747	2.404	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0827	1.0849	1.0849	3.5418	4.5316	2.5037	1.5086	2.4973	3.4819	2.7354
H2	1.0827		1.7602	1.7602	4.5351	5.5533	3.4244	2.1485	2.6300	3.7027	2.4167
H3	1.0849	1.7602		1.7483	3.6412	4.5380	2.7816	2.1461	3.2038	4.1152	3.4879
H4	1.0849	1.7602	1.7483		3.6412	4.5380	2.7816	2.1461	3.2038	4.1152	3.4879
C5	3.5418	4.5351	3.6412	3.6412		1.0554	1.1859	2.6307	3.5067	3.5197	4.5371
H6	4.5316	5.5533	4.5380	4.5380	1.0554		2.2413	3.6861	4.5204	4.4173	5.5670
C7	2.5037	3.4244	2.7816	2.7816	1.1859	2.2413		1.4452	2.4035	2.6409	3.3932
C8	1.5086	2.1485	2.1461	2.1461	2.6307	3.6861	1.4452		1.3227	2.0970	2.0924
C9	2.4973	2.6300	3.2038	3.2038	3.5067	4.5204	2.4035	1.3227		1.0744	1.0756
H10	3.4819	3.7027	4.1152	4.1152	3.5197	4.4173	2.6409	2.0970	1.0744		1.8347
H11	2.7354	2.4167	3.4879	3.4879	4.5371	5.5670	3.3932	2.0924	1.0756	1.8347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.892	C1	C8	C9	123.641
H2	C1	H3	108.587	H2	C1	H4	108.587
H2	C1	C8	110.949	H3	C1	H4	107.362
H3	C1	C8	110.624	H4	C1	C8	110.624
C5	C7	C8	177.906	H6	C5	C7	179.215
C7	C8	C9	120.467	C8	C9	H10	121.699
C8	C9	H11	121.146	H10	C9	H11	117.155

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.655	-0.036	-0.393
2	H	0.217	0.027	0.110
3	H	0.230	0.022	0.124
4	H	0.230	0.022	0.124
5	C	-0.260	-0.466	-0.418
6	H	0.281	0.307	0.314
7	C	0.030	0.062	-0.071
8	C	-0.099	0.183	0.375
9	C	-0.434	-0.512	-0.648
10	H	0.232	0.190	0.242
11	H	0.225	0.200	0.240

	x	y	z	Total
	-0.293	0.396	0.000	0.493
CHELPG
AIM
ESP	-0.304	0.386	0.000	0.492

	x	y	z
x	7.157	0.602	0.000
y	0.602	11.094	0.000
z	0.000	0.000	4.224

<r²>	125.502
(<r²>)^1/2	11.203

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

using model chemistry: HF/6-311G*

States and conformations

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