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	hartrees
Energy at 0K	-193.538158
Energy at 298.15K	-193.542493
HF Energy	-192.780577
Nuclear repulsion energy	142.505277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3305	56.37
2	A'	3290	3116	7.01
3	A'	3187	3018	3.94
4	A'	3182	3013	13.10
5	A'	3080	2917	15.23
6	A'	2125	2012	0.84
7	A'	1680	1591	11.24
8	A'	1531	1450	14.23
9	A'	1457	1380	2.65
10	A'	1437	1361	5.49
11	A'	1311	1242	11.46
12	A'	1048	993	3.21
13	A'	988	935	0.04
14	A'	784	742	1.39
15	A'	609	576	50.05
16	A'	555	526	2.16
17	A'	398	377	0.06
18	A'	179	169	1.14
19	A"	3162	2994	12.23
20	A"	1513	1433	10.18
21	A"	1080	1023	0.04
22	A"	860	814	51.35
23	A"	738	699	2.78
24	A"	560	530	17.70
25	A"	476	450	27.04
26	A"	249	236	4.49
27	A"	173	164	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.818	0.000
H2	-1.584	1.903	0.000
H3	-1.960	0.406	0.881
H4	-1.960	0.406	-0.881
C5	0.502	-2.160	0.000
H6	0.702	-3.206	0.000
C7	0.298	-0.956	0.000
C8	0.000	0.446	0.000
C9	0.993	1.356	0.000
H10	2.035	1.055	0.000
H11	0.772	2.418	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0917	1.0932	1.0932	3.5665	4.5682	2.4977	1.5069	2.5115	3.5030	2.7466
H2	1.0917		1.7765	1.7765	4.5670	5.5968	3.4226	2.1520	2.6343	3.7164	2.4116
H3	1.0932	1.7765		1.7614	3.6641	4.5730	2.7803	2.1493	3.2246	4.1419	3.5054
H4	1.0932	1.7765	1.7614		3.6641	4.5730	2.7803	2.1493	3.2246	4.1419	3.5054
C5	3.5665	4.5670	3.6641	3.6641		1.0650	1.2208	2.6537	3.5498	3.5618	4.5861
H6	4.5682	5.5968	4.5730	4.5730	1.0650		2.2857	3.7187	4.5711	4.4650	5.6247
C7	2.4977	3.4226	2.7803	2.7803	1.2208	2.2857		1.4334	2.4145	2.6580	3.4078
C8	1.5069	2.1520	2.1493	2.1493	2.6537	3.7187	1.4334		1.3469	2.1240	2.1181
C9	2.5115	2.6343	3.2246	3.2246	3.5498	4.5711	2.4145	1.3469		1.0842	1.0852
H10	3.5030	3.7164	4.1419	4.1419	3.5618	4.4650	2.6580	2.1240	1.0842		1.8579
H11	2.7466	2.4116	3.5054	3.5054	4.5861	5.6247	3.4078	2.1181	1.0852	1.8579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.280	C1	C8	C9	123.196
H2	C1	H3	108.803	H2	C1	H4	108.803
H2	C1	C8	110.804	H3	C1	H4	107.347
H3	C1	C8	110.496	H4	C1	C8	110.496
C5	C7	C8	177.677	H6	C5	C7	178.856
C7	C8	C9	120.524	C8	C9	H10	121.411
C8	C9	H11	120.754	H10	C9	H11	117.835

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

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

States and conformations

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