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	hartrees
Energy at 0K	-193.692929
Energy at 298.15K	-193.697528
HF Energy	-192.815175
Nuclear repulsion energy	143.544075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3321	66.12
2	A'	3293	3126	3.93
3	A'	3206	3043	1.68
4	A'	3181	3020	11.34
5	A'	3090	2933	13.22
6	A'	2140	2031	0.06
7	A'	1688	1603	13.38
8	A'	1517	1441	11.99
9	A'	1455	1381	0.16
10	A'	1417	1345	5.53
11	A'	1309	1243	9.34
12	A'	1039	986	3.63
13	A'	988	938	0.31
14	A'	788	749	1.28
15	A'	659	625	41.08
16	A'	558	530	6.13
17	A'	395	375	0.21
18	A'	180	170	1.37
19	A"	3158	2998	8.07
20	A"	1502	1426	7.65
21	A"	1082	1027	0.23
22	A"	959	910	40.38
23	A"	760	721	0.19
24	A"	652	619	39.74
25	A"	549	521	1.45
26	A"	276	262	8.26
27	A"	196	186	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.780	0.000
H2	-1.602	1.855	0.000
H3	-1.941	0.357	0.876
H4	-1.941	0.357	-0.876
C5	0.518	-2.139	0.000
H6	0.703	-3.179	0.000
C7	0.320	-0.943	0.000
C8	0.000	0.446	0.000
C9	0.962	1.371	0.000
H10	2.003	1.097	0.000
H11	0.717	2.420	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0846	1.0859	1.0859	3.5246	4.5099	2.4756	1.4949	2.4905	3.4750	2.7231
H2	1.0846		1.7676	1.7676	4.5219	5.5366	3.3950	2.1335	2.6099	3.6843	2.3871
H3	1.0859	1.7676		1.7513	3.6116	4.5010	2.7512	2.1309	3.1970	4.1072	3.4761
H4	1.0859	1.7676	1.7513		3.6116	4.5010	2.7512	2.1309	3.1970	4.1072	3.4761
C5	3.5246	4.5219	3.6116	3.6116		1.0563	1.2119	2.6365	3.5377	3.5608	4.5629
H6	4.5099	5.5366	4.5010	4.5010	1.0563		2.2682	3.6926	4.5571	4.4698	5.5986
C7	2.4756	3.3950	2.7512	2.7512	1.2119	2.2682		1.4259	2.4015	2.6453	3.3863
C8	1.4949	2.1335	2.1309	2.1309	2.6365	3.6926	1.4259		1.3345	2.1065	2.0997
C9	2.4905	2.6099	3.1970	3.1970	3.5377	4.5571	2.4015	1.3345		1.0763	1.0772
H10	3.4750	3.6843	4.1072	4.1072	3.5608	4.4698	2.6453	2.1065	1.0763		1.8447
H11	2.7231	2.3871	3.4761	3.4761	4.5629	5.5986	3.3863	2.0997	1.0772	1.8447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.881	C1	C8	C9	123.238
H2	C1	H3	109.045	H2	C1	H4	109.045
H2	C1	C8	110.596	H3	C1	H4	107.479
H3	C1	C8	110.302	H4	C1	C8	110.302
C5	C7	C8	176.434	H6	C5	C7	179.346
C7	C8	C9	120.880	C8	C9	H10	121.433
C8	C9	H11	120.693	H10	C9	H11	117.875

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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

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