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	hartrees
Energy at 0K	-31.490138
Energy at 298.15K	-31.494628
HF Energy	-30.852278
Nuclear repulsion energy	73.954491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3313	54.04
2	A'	3285	3130	9.54
3	A'	3177	3027	10.46
4	A'	3174	3025	12.39
5	A'	3066	2921	20.54
6	A'	2093	1995	0.41
7	A'	1658	1580	12.90
8	A'	1531	1459	12.04
9	A'	1456	1387	1.64
10	A'	1435	1367	3.07
11	A'	1300	1238	13.24
12	A'	1044	995	2.25
13	A'	979	933	0.08
14	A'	771	735	1.70
15	A'	674	642	64.64
16	A'	562	536	7.96
17	A'	393	375	0.06
18	A'	185	176	1.49
19	A"	3156	3007	16.55
20	A"	1509	1438	8.85
21	A"	1071	1020	0.56
22	A"	797	759	55.72
23	A"	728	694	14.06
24	A"	612	583	54.00
25	A"	560	534	2.94
26	A"	297	283	9.70
27	A"	169	161	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.490	0.699	0.000
H2	-1.671	1.778	0.000
H3	-1.964	0.258	0.884
H4	-1.964	0.258	-0.884
C5	0.666	-2.179	0.000
H6	0.928	-3.215	0.000
C7	0.385	-0.982	0.000
C8	0.000	0.411	0.000
C9	0.943	1.386	0.000
H10	2.003	1.149	0.000
H11	0.653	2.434	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0943	1.0955	1.0955	3.5961	4.6004	2.5184	1.5181	2.5285	3.5223	2.7574
H2	1.0943		1.7830	1.7830	4.5956	5.6286	3.4416	2.1591	2.6431	3.7274	2.4145
H3	1.0955	1.7830		1.7683	3.6925	4.6044	2.7990	2.1590	3.2408	4.1605	3.5161
H4	1.0955	1.7830	1.7683		3.6925	4.6044	2.7990	2.1590	3.2408	4.1605	3.5161
C5	3.5961	4.5956	3.6925	3.6925		1.0684	1.2293	2.6737	3.5752	3.5857	4.6123
H6	4.6004	5.6286	4.6044	4.6044	1.0684		2.2976	3.7422	4.6005	4.4937	5.6549
C7	2.5184	3.4416	2.7990	2.7990	1.2293	2.2976		1.4449	2.4328	2.6755	3.4262
C8	1.5181	2.1591	2.1590	2.1590	2.6737	3.7422	1.4449		1.3565	2.1346	2.1257
C9	2.5285	2.6431	3.2408	3.2408	3.5752	4.6005	2.4328	1.3565		1.0863	1.0872
H10	3.5223	3.7274	4.1605	4.1605	3.5857	4.4937	2.6755	2.1346	1.0863		1.8639
H11	2.7574	2.4145	3.5161	3.5161	4.6123	5.6549	3.4262	2.1257	1.0872	1.8639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.386	C1	C8	C9	123.096
H2	C1	H3	109.021	H2	C1	H4	109.021
H2	C1	C8	110.432	H3	C1	H4	107.614
H3	C1	C8	110.344	H4	C1	C8	110.344
C5	C7	C8	177.796	H6	C5	C7	179.069
C7	C8	C9	120.518	C8	C9	H10	121.421
C8	C9	H11	120.490	H10	C9	H11	118.089

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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