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	hartrees
Energy at 0K	-193.423367
Energy at 298.15K	-193.427774
HF Energy	-192.758405
Nuclear repulsion energy	141.461818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3328	66.08
2	A'	3304	3147	5.47
3	A'	3194	3043	13.46
4	A'	3193	3041	0.73
5	A'	3081	2935	16.12
6	A'	2115	2014	0.90
7	A'	1679	1600	10.65
8	A'	1489	1418	10.08
9	A'	1438	1369	0.18
10	A'	1403	1336	2.90
11	A'	1300	1239	11.30
12	A'	1028	979	3.86
13	A'	980	934	0.13
14	A'	783	746	1.44
15	A'	622	593	39.61
16	A'	538	512	2.72
17	A'	388	369	0.15
18	A'	170	162	1.02
19	A"	3174	3023	10.14
20	A"	1473	1403	6.94
21	A"	1065	1015	0.11
22	A"	910	867	34.91
23	A"	741	706	1.03
24	A"	593	565	27.80
25	A"	513	489	8.82
26	A"	257	245	5.42
27	A"	186	177	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.464	0.829	0.000
H2	-1.585	1.924	0.000
H3	-1.969	0.414	0.889
H4	-1.969	0.414	-0.889
C5	0.500	-2.181	0.000
H6	0.698	-3.239	0.000
C7	0.296	-0.963	0.000
C8	0.000	0.450	0.000
C9	1.001	1.364	0.000
H10	2.050	1.056	0.000
H11	0.776	2.436	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1013	1.1031	1.1031	3.5942	4.6064	2.5117	1.5123	2.5225	3.5214	2.7563
H2	1.1013		1.7931	1.7931	4.6040	5.6445	3.4454	2.1643	2.6459	3.7374	2.4156
H3	1.1031	1.7931		1.7773	3.6907	4.6092	2.7959	2.1605	3.2425	4.1659	3.5226
H4	1.1031	1.7931	1.7773		3.6907	4.6092	2.7959	2.1605	3.2425	4.1659	3.5226
C5	3.5942	4.6040	3.6907	3.6907		1.0758	1.2353	2.6782	3.5809	3.5891	4.6252
H6	4.6064	5.6445	4.6092	4.6092	1.0758		2.3111	3.7540	4.6131	4.5024	5.6750
C7	2.5117	3.4454	2.7959	2.7959	1.2353	2.3111		1.4434	2.4316	2.6740	3.4321
C8	1.5123	2.1643	2.1605	2.1605	2.6782	3.7540	1.4434		1.3559	2.1378	2.1319
C9	2.5225	2.6459	3.2425	3.2425	3.5809	4.6131	2.4316	1.3559		1.0936	1.0948
H10	3.5214	3.7374	4.1659	4.1659	3.5891	4.5024	2.6740	2.1378	1.0936		1.8785
H11	2.7563	2.4156	3.5226	3.5226	4.6252	5.6750	3.4321	2.1319	1.0948	1.8785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.362	C1	C8	C9	123.069
H2	C1	H3	108.867	H2	C1	H4	108.867
H2	C1	C8	110.832	H3	C1	H4	107.339
H3	C1	C8	110.424	H4	C1	C8	110.424
C5	C7	C8	177.641	H6	C5	C7	178.895
C7	C8	C9	120.569	C8	C9	H10	121.191
C8	C9	H11	120.532	H10	C9	H11	118.277

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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