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	hartrees
Energy at 0K	-193.123116
Energy at 298.15K	-193.127520
HF Energy	-192.685973
Nuclear repulsion energy	139.870824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3344	37.91
2	A'	3261	3140	19.54
3	A'	3147	3031	7.38
4	A'	3134	3019	28.82
5	A'	3020	2909	26.11
6	A'	2064	1988	0.53
7	A'	1642	1581	16.45
8	A'	1540	1484	13.97
9	A'	1473	1419	1.58
10	A'	1459	1405	6.98
11	A'	1287	1240	18.79
12	A'	1056	1017	2.95
13	A'	978	942	0.08
14	A'	748	720	1.91
15	A'	663	639	61.04
16	A'	546	526	5.67
17	A'	396	381	0.00
18	A'	169	163	1.74
19	A"	3115	3000	25.69
20	A"	1518	1462	10.47
21	A"	1101	1060	0.44
22	A"	894	861	69.84
23	A"	743	716	0.14
24	A"	619	596	63.89
25	A"	524	504	4.14
26	A"	253	243	7.96
27	A"	177	171	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	0.817	0.000
H2	-1.627	1.912	0.000
H3	-1.994	0.398	0.892
H4	-1.994	0.398	-0.892
C5	0.534	-2.205	0.000
H6	0.733	-3.258	0.000
C7	0.316	-0.975	0.000
C8	0.000	0.453	0.000
C9	0.992	1.403	0.000
H10	2.049	1.125	0.000
H11	0.748	2.470	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1034	1.1049	1.1049	3.6393	4.6436	2.5476	1.5383	2.5551	3.5576	2.7865
H2	1.1034		1.7954	1.7954	4.6498	5.6831	3.4805	2.1858	2.6685	3.7601	2.4404
H3	1.1049	1.7954		1.7849	3.7360	4.6469	2.8314	2.1849	3.2744	4.2038	3.5508
H4	1.1049	1.7954	1.7849		3.7360	4.6469	2.8314	2.1849	3.2744	4.2038	3.5508
C5	3.6393	4.6498	3.7360	3.7360		1.0713	1.2489	2.7109	3.6372	3.6590	4.6796
H6	4.6436	5.6831	4.6469	4.6469	1.0713		2.3202	3.7822	4.6680	4.5762	5.7273
C7	2.5476	3.4805	2.8314	2.8314	1.2489	2.3202		1.4627	2.4726	2.7232	3.4719
C8	1.5383	2.1858	2.1849	2.1849	2.7109	3.7822	1.4627		1.3738	2.1569	2.1512
C9	2.5551	2.6685	3.2744	3.2744	3.6372	4.6680	2.4726	1.3738		1.0933	1.0939
H10	3.5576	3.7601	4.2038	4.2038	3.6590	4.5762	2.7232	2.1569	1.0933		1.8709
H11	2.7865	2.4404	3.5508	3.5508	4.6796	5.7273	3.4719	2.1512	1.0939	1.8709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.163	C1	C8	C9	122.555
H2	C1	H3	108.786	H2	C1	H4	108.786
H2	C1	C8	110.584	H3	C1	H4	107.751
H3	C1	C8	110.431	H4	C1	C8	110.431
C5	C7	C8	177.539	H6	C5	C7	179.291
C7	C8	C9	121.282	C8	C9	H10	121.502
C8	C9	H11	120.899	H10	C9	H11	117.599

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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