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	hartrees
Energy at 0K	-191.666740
Energy at 298.15K	-191.670970
Nuclear repulsion energy	141.077389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3284	145.83
2	A'	3554	3171	0.18
3	A'	3488	3112	0.28
4	A'	3398	3032	27.21
5	A'	3304	2949	0.20
6	A'	2372	2117	26.31
7	A'	1808	1613	0.98
8	A'	1671	1491	6.09
9	A'	1566	1397	0.50
10	A'	1543	1377	0.12
11	A'	1364	1218	20.13
12	A'	1109	990	4.46
13	A'	1018	909	0.03
14	A'	799	713	1.23
15	A'	747	667	18.44
16	A'	580	518	2.79
17	A'	396	354	0.04
18	A'	191	170	0.72
19	A"	3458	3086	0.17
20	A"	1661	1482	4.31
21	A"	1153	1029	2.52
22	A"	971	867	22.05
23	A"	798	712	0.15
24	A"	726	648	17.36
25	A"	558	498	1.58
26	A"	268	239	2.75
27	A"	144	129	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.498	0.816	0.000
H2	-1.622	1.909	0.000
H3	-1.997	0.399	0.891
H4	-1.997	0.399	-0.891
C5	0.553	-2.165	0.000
H6	0.772	-3.222	0.000
C7	0.313	-0.982	0.000
C8	0.000	0.446	0.000
C9	0.976	1.378	0.000
H10	2.038	1.104	0.000
H11	0.740	2.449	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1000	1.1029	1.1029	3.6183	4.6324	2.5520	1.5431	2.5377	3.5477	2.7708
H2	1.1000		1.7924	1.7924	4.6180	5.6620	3.4786	2.1839	2.6521	3.7473	2.4232
H3	1.1029	1.7924		1.7822	3.7246	4.6452	2.8355	2.1875	3.2549	4.1918	3.5338
H4	1.1029	1.7924	1.7822		3.7246	4.6452	2.8355	2.1875	3.2549	4.1918	3.5338
C5	3.6183	4.6180	3.7246	3.7246		1.0797	1.2073	2.6694	3.5685	3.5904	4.6179
H6	4.6324	5.6620	4.6452	4.6452	1.0797		2.2870	3.7491	4.6051	4.5076	5.6715
C7	2.5520	3.4786	2.8355	2.8355	1.2073	2.2870		1.4622	2.4513	2.7061	3.4572
C8	1.5431	2.1839	2.1875	2.1875	2.6694	3.7491	1.4622		1.3496	2.1411	2.1349
C9	2.5377	2.6521	3.2549	3.2549	3.5685	4.6051	2.4513	1.3496		1.0963	1.0966
H10	3.5477	3.7473	4.1918	4.1918	3.5904	4.5076	2.7061	2.1411	1.0963		1.8691
H11	2.7708	2.4232	3.5338	3.5338	4.6179	5.6715	3.4572	2.1349	1.0966	1.8691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.220	C1	C8	C9	122.493
H2	C1	H3	108.915	H2	C1	H4	108.915
H2	C1	C8	110.314	H3	C1	H4	107.794
H3	C1	C8	110.421	H4	C1	C8	110.421
C5	C7	C8	179.064	H6	C5	C7	179.737
C7	C8	C9	121.287	C8	C9	H10	121.845
C8	C9	H11	121.216	H10	C9	H11	116.939

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

using model chemistry: B3LYP/STO-3G

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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Number	Element	Mulliken
1	C	-0.218
2	H	0.083
3	H	0.088
4	H	0.088
5	C	-0.132
6	H	0.116
7	C	-0.045
8	C	0.003
9	C	-0.148
10	H	0.086
11	H	0.080

	x	y	z
x	3.833	0.152	0.000
y	0.152	7.379	0.000
z	0.000	0.000	1.470

<r²>	127.922
(<r²>)^1/2	11.310

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

using model chemistry: B3LYP/STO-3G

States and conformations

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