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	hartrees
Energy at 0K	-193.377425
Energy at 298.15K	-193.381742
HF Energy	-192.743192
Nuclear repulsion energy	142.376942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3318	57.70
2	A'	3312	3123	7.21
3	A'	3215	3032	2.28
4	A'	3205	3022	12.95
5	A'	3103	2927	13.52
6	A'	2149	2027	1.68
7	A'	1704	1607	8.17
8	A'	1558	1469	10.29
9	A'	1481	1397	1.28
10	A'	1459	1376	2.80
11	A'	1325	1249	12.22
12	A'	1060	1000	3.34
13	A'	995	938	0.02
14	A'	789	744	1.46
15	A'	586	553	44.22
16	A'	545	514	7.48
17	A'	400	377	0.11
18	A'	182	171	0.66
19	A"	3187	3005	11.65
20	A"	1537	1450	7.15
21	A"	1104	1041	0.26
22	A"	895	844	47.27
23	A"	750	707	2.29
24	A"	559	528	8.31
25	A"	457	431	39.97
26	A"	252	238	1.43
27	A"	179	169	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.832	0.000
H2	-1.563	1.920	0.000
H3	-1.962	0.427	0.882
H4	-1.962	0.427	-0.882
C5	0.501	-2.166	0.000
H6	0.710	-3.212	0.000
C7	0.284	-0.962	0.000
C8	0.000	0.444	0.000
C9	0.997	1.349	0.000
H10	2.040	1.047	0.000
H11	0.785	2.413	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0929	1.0944	1.0944	3.5806	4.5879	2.4991	1.5070	2.5075	3.5024	2.7427
H2	1.0929		1.7787	1.7787	4.5778	5.6128	3.4227	2.1495	2.6236	3.7070	2.3993
H3	1.0944	1.7787		1.7641	3.6843	4.6008	2.7844	2.1516	3.2229	4.1445	3.5025
H4	1.0944	1.7787	1.7641		3.6843	4.6008	2.7844	2.1516	3.2229	4.1445	3.5025
C5	3.5806	4.5778	3.6843	3.6843		1.0665	1.2238	2.6583	3.5500	3.5626	4.5885
H6	4.5879	5.6128	4.6008	4.6008	1.0665		2.2902	3.7248	4.5700	4.4618	5.6261
C7	2.4991	3.4227	2.7844	2.7844	1.2238	2.2902		1.4347	2.4186	2.6682	3.4124
C8	1.5070	2.1495	2.1516	2.1516	2.6583	3.7248	1.4347		1.3464	2.1267	2.1196
C9	2.5075	2.6236	3.2229	3.2229	3.5500	4.5700	2.4186	1.3464		1.0850	1.0856
H10	3.5024	3.7070	4.1445	4.1445	3.5626	4.4618	2.6682	2.1267	1.0850		1.8552
H11	2.7427	2.3993	3.5025	3.5025	4.5885	5.6261	3.4124	2.1196	1.0856	1.8552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.304	C1	C8	C9	122.891
H2	C1	H3	108.814	H2	C1	H4	108.814
H2	C1	C8	110.526	H3	C1	H4	107.408
H3	C1	C8	110.598	H4	C1	C8	110.598
C5	C7	C8	178.837	H6	C5	C7	178.928
C7	C8	C9	120.805	C8	C9	H10	121.643
C8	C9	H11	120.901	H10	C9	H11	117.456

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

using model chemistry: MP2/6-31G*

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

using model chemistry: MP2/6-31G*

States and conformations

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