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	hartrees
Energy at 0K	-31.416552
Energy at 298.15K	-31.420917
HF Energy	-30.816843
Nuclear repulsion energy	73.133061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3310	55.85
2	A'	3292	3125	10.52
3	A'	3195	3034	21.35
4	A'	3192	3030	4.74
5	A'	3086	2930	22.71
6	A'	2100	1993	0.57
7	A'	1682	1597	13.08
8	A'	1517	1440	11.50
9	A'	1459	1385	1.31
10	A'	1431	1359	2.68
11	A'	1304	1238	15.60
12	A'	1042	989	3.55
13	A'	977	927	0.03
14	A'	775	736	1.68
15	A'	648	615	69.56
16	A'	508	483	1.92
17	A'	384	365	0.08
18	A'	155	147	1.37
19	A"	3182	3021	19.77
20	A"	1500	1424	9.71
21	A"	1074	1020	0.08
22	A"	853	810	76.30
23	A"	740	703	1.51
24	A"	627	595	67.76
25	A"	518	492	6.51
26	A"	276	262	7.18
27	A"	189	179	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.481	0.828	0.000
H2	-1.606	1.924	0.000
H3	-1.978	0.408	0.892
H4	-1.978	0.408	-0.892
C5	0.492	-2.214	0.000
H6	0.680	-3.272	0.000
C7	0.315	-0.964	0.000
C8	0.000	0.460	0.000
C9	1.014	1.389	0.000
H10	2.063	1.081	0.000
H11	0.784	2.460	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1032	1.1041	1.1041	3.6263	4.6346	2.5374	1.5264	2.5569	3.5528	2.7917
H2	1.1032		1.7981	1.7981	4.6401	5.6767	3.4690	2.1739	2.6741	3.7646	2.4495
H3	1.1041	1.7981		1.7837	3.7112	4.6260	2.8170	2.1705	3.2722	4.1923	3.5547
H4	1.1041	1.7981	1.7837		3.7112	4.6260	2.8170	2.1705	3.2722	4.1923	3.5547
C5	3.6263	4.6401	3.7112	3.7112		1.0740	1.2626	2.7185	3.6401	3.6501	4.6834
H6	4.6346	5.6767	4.6260	4.6260	1.0740		2.3363	3.7926	4.6720	4.5669	5.7327
C7	2.5374	3.4690	2.8170	2.8170	1.2626	2.3363		1.4580	2.4541	2.6901	3.4562
C8	1.5264	2.1739	2.1705	2.1705	2.7185	3.7926	1.4580		1.3749	2.1541	2.1487
C9	2.5569	2.6741	3.2722	3.2722	3.6401	4.6720	2.4541	1.3749		1.0931	1.0960
H10	3.5528	3.7646	4.1923	4.1923	3.6501	4.5669	2.6901	2.1541	1.0931		1.8808
H11	2.7917	2.4495	3.5547	3.5547	4.6834	5.7327	3.4562	2.1487	1.0960	1.8808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.451	C1	C8	C9	123.512
H2	C1	H3	109.100	H2	C1	H4	109.100
H2	C1	C8	110.491	H3	C1	H4	107.755
H3	C1	C8	110.169	H4	C1	C8	110.169
C5	C7	C8	175.603	H6	C5	C7	178.008
C7	C8	C9	120.036	C8	C9	H10	121.151
C8	C9	H11	120.410	H10	C9	H11	118.439

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

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

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