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	hartrees
Energy at 0K	-194.083663
Energy at 298.15K	-194.088111
HF Energy	-194.083663
Nuclear repulsion energy	142.856974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3379	64.65
2	A'	3247	3133	8.71
3	A'	3154	3044	4.68
4	A'	3124	3014	18.86
5	A'	3032	2926	20.26
6	A'	2201	2124	0.34
7	A'	1675	1616	11.70
8	A'	1505	1452	8.73
9	A'	1445	1394	0.00
10	A'	1410	1361	0.86
11	A'	1283	1238	12.48
12	A'	1028	992	3.50
13	A'	967	933	0.55
14	A'	775	748	1.34
15	A'	636	614	44.14
16	A'	555	536	3.33
17	A'	380	367	0.31
18	A'	180	174	0.96
19	A"	3094	2986	15.94
20	A"	1487	1435	4.99
21	A"	1070	1033	0.33
22	A"	931	899	36.86
23	A"	751	724	0.70
24	A"	610	589	35.24
25	A"	536	518	6.11
26	A"	270	260	4.55
27	A"	172	166	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.474	0.779	0.000
H2	-1.622	1.862	0.000
H3	-1.968	0.355	0.881
H4	-1.968	0.355	-0.881
C5	0.535	-2.139	0.000
H6	0.736	-3.182	0.000
C7	0.328	-0.949	0.000
C8	0.000	0.441	0.000
C9	0.961	1.378	0.000
H10	2.012	1.114	0.000
H11	0.710	2.434	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0931	1.0955	1.0955	3.5420	4.5358	2.4959	1.5118	2.5071	3.5018	2.7399
H2	1.0931		1.7792	1.7792	4.5450	5.5681	3.4208	2.1565	2.6282	3.7106	2.4016
H3	1.0955	1.7792		1.7620	3.6411	4.5388	2.7832	2.1577	3.2248	4.1463	3.5026
H4	1.0955	1.7792	1.7620		3.6411	4.5388	2.7832	2.1577	3.2248	4.1463	3.5026
C5	3.5420	4.5450	3.6411	3.6411		1.0626	1.2080	2.6346	3.5421	3.5726	4.5757
H6	4.5358	5.5681	4.5388	4.5388	1.0626		2.2705	3.6971	4.5651	4.4814	5.6157
C7	2.4959	3.4208	2.7832	2.7832	1.2080	2.2705		1.4277	2.4108	2.6629	3.4037
C8	1.5118	2.1565	2.1577	2.1577	2.6346	3.6971	1.4277		1.3419	2.1217	2.1154
C9	2.5071	2.6282	3.2248	3.2248	3.5421	4.5651	2.4108	1.3419		1.0837	1.0853
H10	3.5018	3.7106	4.1463	4.1463	3.5726	4.4814	2.6629	2.1217	1.0837		1.8537
H11	2.7399	2.4016	3.5026	3.5026	4.5757	5.6157	3.4037	2.1154	1.0853	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.194	C1	C8	C9	122.816
H2	C1	H3	108.778	H2	C1	H4	108.778
H2	C1	C8	110.738	H3	C1	H4	107.071
H3	C1	C8	110.686	H4	C1	C8	110.686
C5	C7	C8	176.580	H6	C5	C7	178.902
C7	C8	C9	120.990	C8	C9	H10	121.654
C8	C9	H11	120.910	H10	C9	H11	117.436

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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