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	hartrees
Energy at 0K	-193.489840
Energy at 298.15K	-193.494284
HF Energy	-192.791528
Nuclear repulsion energy	142.370451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3329	61.92
2	A'	3288	3124	6.61
3	A'	3184	3025	2.81
4	A'	3176	3018	14.04
5	A'	3074	2921	15.74
6	A'	2120	2014	0.82
7	A'	1672	1588	11.35
8	A'	1515	1439	10.91
9	A'	1448	1376	0.58
10	A'	1420	1349	3.87
11	A'	1302	1237	11.41
12	A'	1041	990	2.85
13	A'	980	932	0.21
14	A'	781	742	1.50
15	A'	672	639	40.61
16	A'	553	526	5.91
17	A'	392	372	0.12
18	A'	178	169	1.26
19	A"	3156	2999	12.56
20	A"	1495	1420	7.78
21	A"	1077	1023	0.01
22	A"	872	829	42.29
23	A"	738	701	2.82
24	A"	621	590	31.62
25	A"	500	475	4.95
26	A"	250	238	6.24
27	A"	178	169	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.464	0.813	0.000
H2	-1.592	1.898	0.000
H3	-1.960	0.397	0.883
H4	-1.960	0.397	-0.883
C5	0.510	-2.161	0.000
H6	0.708	-3.207	0.000
C7	0.303	-0.957	0.000
C8	0.000	0.446	0.000
C9	0.988	1.363	0.000
H10	2.031	1.066	0.000
H11	0.754	2.424	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0929	1.0943	1.0943	3.5695	4.5693	2.5014	1.5097	2.5131	3.5043	2.7415
H2	1.0929		1.7802	1.7802	4.5709	5.5993	3.4268	2.1546	2.6340	3.7165	2.4036
H3	1.0943	1.7802		1.7655	3.6633	4.5699	2.7808	2.1499	3.2249	4.1413	3.5001
H4	1.0943	1.7802	1.7655		3.6633	4.5699	2.7808	2.1499	3.2249	4.1413	3.5001
C5	3.5695	4.5709	3.6633	3.6633		1.0646	1.2215	2.6562	3.5566	3.5677	4.5911
H6	4.5693	5.5993	4.5699	4.5699	1.0646		2.2860	3.7208	4.5789	4.4732	5.6307
C7	2.5014	3.4268	2.7808	2.7808	1.2215	2.2860		1.4354	2.4193	2.6606	3.4106
C8	1.5097	2.1546	2.1499	2.1499	2.6562	3.7208	1.4354		1.3481	2.1234	2.1166
C9	2.5131	2.6340	3.2249	3.2249	3.5566	4.5789	2.4193	1.3481		1.0846	1.0856
H10	3.5043	3.7165	4.1413	4.1413	3.5677	4.4732	2.6606	2.1234	1.0846		1.8634
H11	2.7415	2.4036	3.5001	3.5001	4.5911	5.6307	3.4106	2.1166	1.0856	1.8634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.261	C1	C8	C9	123.040
H2	C1	H3	108.961	H2	C1	H4	108.961
H2	C1	C8	110.747	H3	C1	H4	107.539
H3	C1	C8	110.279	H4	C1	C8	110.279
C5	C7	C8	177.549	H6	C5	C7	179.000
C7	C8	C9	120.699	C8	C9	H10	121.211
C8	C9	H11	120.465	H10	C9	H11	118.324

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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