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	hartrees
Energy at 0K	-193.493078
Energy at 298.15K	-193.497513
HF Energy	-192.763447
Nuclear repulsion energy	142.714387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3311	60.34
2	A'	3350	3121	8.87
3	A'	3253	3031	3.68
4	A'	3229	3008	18.43
5	A'	3130	2916	19.53
6	A'	2264	2109	0.60
7	A'	1738	1619	14.07
8	A'	1554	1447	10.46
9	A'	1491	1389	0.53
10	A'	1466	1366	3.55
11	A'	1334	1242	11.95
12	A'	1066	993	2.35
13	A'	1000	932	0.30
14	A'	790	736	1.81
15	A'	661	616	57.77
16	A'	566	527	6.49
17	A'	402	374	0.11
18	A'	188	175	1.70
19	A"	3206	2987	13.44
20	A"	1527	1422	7.02
21	A"	1093	1018	0.34
22	A"	905	843	52.23
23	A"	736	686	2.60
24	A"	611	569	49.70
25	A"	458	427	7.88
26	A"	254	236	7.16
27	A"	172	160	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.799	0.000
H2	-1.602	1.878	0.000
H3	-1.958	0.383	0.879
H4	-1.958	0.383	-0.879
C5	0.515	-2.154	0.000
H6	0.704	-3.199	0.000
C7	0.315	-0.959	0.000
C8	0.000	0.450	0.000
C9	0.979	1.370	0.000
H10	2.021	1.089	0.000
H11	0.749	2.425	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0872	1.0889	1.0889	3.5570	4.5500	2.5042	1.5087	2.5122	3.5007	2.7491
H2	1.0872		1.7703	1.7703	4.5542	5.5764	3.4244	2.1462	2.6309	3.7082	2.4143
H3	1.0889	1.7703		1.7572	3.6503	4.5488	2.7826	2.1475	3.2206	4.1359	3.5031
H4	1.0889	1.7703	1.7572		3.6503	4.5488	2.7826	2.1475	3.2206	4.1359	3.5031
C5	3.5570	4.5542	3.6503	3.6503		1.0618	1.2116	2.6548	3.5541	3.5760	4.5849
H6	4.5500	5.5764	4.5488	4.5488	1.0618		2.2734	3.7165	4.5766	4.4856	5.6238
C7	2.5042	3.4244	2.7826	2.7826	1.2116	2.2734		1.4442	2.4212	2.6653	3.4115
C8	1.5087	2.1462	2.1475	2.1475	2.6548	3.7165	1.4442		1.3427	2.1194	2.1118
C9	2.5122	2.6309	3.2206	3.2206	3.5541	4.5766	2.4212	1.3427		1.0791	1.0800
H10	3.5007	3.7082	4.1359	4.1359	3.5760	4.4856	2.6653	2.1194	1.0791		1.8442
H11	2.7491	2.4143	3.5031	3.5031	4.5849	5.6238	3.4115	2.1118	1.0800	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.981	C1	C8	C9	123.431
H2	C1	H3	108.874	H2	C1	H4	108.874
H2	C1	C8	110.480	H3	C1	H4	107.574
H3	C1	C8	110.483	H4	C1	C8	110.483
C5	C7	C8	176.856	H6	C5	C7	179.179
C7	C8	C9	120.588	C8	C9	H10	121.744
C8	C9	H11	120.921	H10	C9	H11	117.335

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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