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	hartrees
Energy at 0K	-193.825638
Energy at 298.15K
HF Energy	-193.605694
Nuclear repulsion energy	142.612676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3335	58.97
2	A'	3291	3122	8.98
3	A'	3201	3037	3.83
4	A'	3171	3009	16.67
5	A'	3081	2923	17.74
6	A'	2190	2078	0.29
7	A'	1703	1616	9.76
8	A'	1544	1465	9.61
9	A'	1474	1398	0.37
10	A'	1453	1378	1.91
11	A'	1313	1246	13.35
12	A'	1054	1000	3.10
13	A'	986	935	0.15
14	A'	785	744	1.55
15	A'	610	579	48.01
16	A'	561	533	2.28
17	A'	398	378	0.16
18	A'	184	175	0.79
19	A"	3146	2985	15.92
20	A"	1526	1448	6.54
21	A"	1099	1043	0.52
22	A"	922	875	43.68
23	A"	753	714	0.64
24	A"	577	548	20.86
25	A"	529	502	26.03
26	A"	272	258	3.34
27	A"	182	173	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	0.796	0.000
H2	-1.610	1.880	0.000
H3	-1.966	0.378	0.881
H4	-1.966	0.378	-0.881
C5	0.522	-2.152	0.000
H6	0.720	-3.199	0.000
C7	0.313	-0.955	0.000
C8	0.000	0.448	0.000
C9	0.977	1.370	0.000
H10	2.025	1.091	0.000
H11	0.746	2.430	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0924	1.0941	1.0941	3.5579	4.5559	2.4989	1.5104	2.5129	3.5068	2.7528
H2	1.0924		1.7768	1.7768	4.5605	5.5874	3.4252	2.1544	2.6365	3.7189	2.4191
H3	1.0941	1.7768		1.7621	3.6561	4.5592	2.7831	2.1553	3.2278	4.1483	3.5127
H4	1.0941	1.7768	1.7621		3.6561	4.5592	2.7831	2.1553	3.2278	4.1483	3.5127
C5	3.5579	4.5605	3.6561	3.6561		1.0654	1.2150	2.6517	3.5508	3.5745	4.5874
H6	4.5559	5.5874	4.5592	4.5592	1.0654		2.2803	3.7170	4.5755	4.4839	5.6287
C7	2.4989	3.4252	2.7831	2.7831	1.2150	2.2803		1.4374	2.4178	2.6681	3.4128
C8	1.5104	2.1544	2.1553	2.1553	2.6517	3.7170	1.4374		1.3432	2.1245	2.1178
C9	2.5129	2.6365	3.2278	3.2278	3.5508	4.5755	2.4178	1.3432		1.0841	1.0852
H10	3.5068	3.7189	4.1483	4.1483	3.5745	4.4839	2.6681	2.1245	1.0841		1.8513
H11	2.7528	2.4191	3.5127	3.5127	4.5874	5.6287	3.4128	2.1178	1.0852	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.901	C1	C8	C9	123.326
H2	C1	H3	108.710	H2	C1	H4	108.710
H2	C1	C8	110.703	H3	C1	H4	107.271
H3	C1	C8	110.675	H4	C1	C8	110.675
C5	C7	C8	177.356	H6	C5	C7	179.183
C7	C8	C9	120.773	C8	C9	H10	121.788
C8	C9	H11	121.045	H10	C9	H11	117.168

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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