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	hartrees
Energy at 0K	-193.127326
Energy at 298.15K	-193.131734
HF Energy	-192.686967
Nuclear repulsion energy	139.918761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3353	38.78
2	A'	3260	3147	19.24
3	A'	3146	3037	6.98
4	A'	3133	3025	28.39
5	A'	3019	2915	25.73
6	A'	2063	1991	0.55
7	A'	1642	1585	16.54
8	A'	1540	1487	14.00
9	A'	1473	1422	1.52
10	A'	1459	1408	7.07
11	A'	1287	1243	18.92
12	A'	1056	1019	2.94
13	A'	978	944	0.09
14	A'	747	722	1.93
15	A'	664	641	61.06
16	A'	547	528	5.68
17	A'	396	382	0.00
18	A'	169	163	1.75
19	A"	3114	3006	24.94
20	A"	1518	1466	10.54
21	A"	1101	1062	0.43
22	A"	894	863	69.79
23	A"	743	717	0.15
24	A"	620	598	63.99
25	A"	524	506	4.07
26	A"	253	245	7.95
27	A"	178	171	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	0.815	0.000
H2	-1.628	1.911	0.000
H3	-1.993	0.396	0.892
H4	-1.993	0.396	-0.892
C5	0.534	-2.204	0.000
H6	0.733	-3.256	0.000
C7	0.317	-0.975	0.000
C8	0.000	0.453	0.000
C9	0.991	1.403	0.000
H10	2.049	1.125	0.000
H11	0.748	2.469	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1034	1.1048	1.1048	3.6372	4.6412	2.5466	1.5379	2.5546	3.5569	2.7862
H2	1.1034		1.7953	1.7953	4.6479	5.6809	3.4797	2.1855	2.6685	3.7600	2.4407
H3	1.1048	1.7953		1.7849	3.7336	4.6440	2.8301	2.1843	3.2737	4.2027	3.5503
H4	1.1048	1.7953	1.7849		3.7336	4.6440	2.8301	2.1843	3.2737	4.2027	3.5503
C5	3.6372	4.6479	3.7336	3.7336		1.0712	1.2480	2.7097	3.6357	3.6576	4.6780
H6	4.6412	5.6809	4.6440	4.6440	1.0712		2.3191	3.7809	4.6664	4.5748	5.7256
C7	2.5466	3.4797	2.8301	2.8301	1.2480	2.3191		1.4624	2.4718	2.7222	3.4710
C8	1.5379	2.1855	2.1843	2.1843	2.7097	3.7809	1.4624		1.3733	2.1563	2.1506
C9	2.5546	2.6685	3.2737	3.2737	3.6357	4.6664	2.4718	1.3733		1.0932	1.0938
H10	3.5569	3.7600	4.2027	4.2027	3.6576	4.5748	2.7222	2.1563	1.0932		1.8707
H11	2.7862	2.4407	3.5503	3.5503	4.6780	5.7256	3.4710	2.1506	1.0938	1.8707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.139	C1	C8	C9	122.586
H2	C1	H3	108.787	H2	C1	H4	108.787
H2	C1	C8	110.597	H3	C1	H4	107.759
H3	C1	C8	110.418	H4	C1	C8	110.418
C5	C7	C8	177.515	H6	C5	C7	179.296
C7	C8	C9	121.276	C8	C9	H10	121.499
C8	C9	H11	120.897	H10	C9	H11	117.604

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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