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	hartrees
Energy at 0K	-192.769871
Energy at 298.15K	-192.774808
Nuclear repulsion energy	143.138645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3305	80.41
2	A'	3400	3096	7.98
3	A'	3306	3011	4.90
4	A'	3264	2972	24.20
5	A'	3174	2890	24.99
6	A'	2373	2161	3.94
7	A'	1829	1666	20.55
8	A'	1594	1451	12.15
9	A'	1546	1408	0.55
10	A'	1517	1382	3.34
11	A'	1380	1257	12.94
12	A'	1111	1011	3.52
13	A'	1032	940	0.49
14	A'	811	738	2.82
15	A'	781	712	45.23
16	A'	611	557	13.72
17	A'	422	384	0.14
18	A'	204	186	2.36
19	A"	3236	2947	20.71
20	A"	1574	1434	7.18
21	A"	1154	1051	0.15
22	A"	1059	965	47.38
23	A"	810	738	0.01
24	A"	748	681	50.37
25	A"	591	538	1.08
26	A"	288	263	11.45
27	A"	207	189	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.804	0.000
H2	-1.604	1.883	0.000
H3	-1.959	0.386	0.880
H4	-1.959	0.386	-0.880
C5	0.521	-2.139	0.000
H6	0.723	-3.181	0.000
C7	0.312	-0.963	0.000
C8	0.000	0.452	0.000
C9	0.975	1.355	0.000
H10	2.014	1.064	0.000
H11	0.750	2.412	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0880	1.0905	1.0905	3.5518	4.5473	2.5075	1.5094	2.5039	3.4918	2.7399
H2	1.0880		1.7725	1.7725	4.5490	5.5733	3.4306	2.1496	2.6321	3.7097	2.4129
H3	1.0905	1.7725		1.7590	3.6466	4.5485	2.7835	2.1483	3.2122	4.1254	3.4955
H4	1.0905	1.7725	1.7590		3.6466	4.5485	2.7835	2.1483	3.2122	4.1254	3.4955
C5	3.5518	4.5490	3.6466	3.6466		1.0614	1.1948	2.6430	3.5236	3.5343	4.5570
H6	4.5473	5.5733	4.5485	4.5485	1.0614		2.2561	3.7043	4.5431	4.4372	5.5932
C7	2.5075	3.4306	2.7835	2.7835	1.1948	2.2561		1.4487	2.4108	2.6470	3.4033
C8	1.5094	2.1496	2.1483	2.1483	2.6430	3.7043	1.4487		1.3287	2.1051	2.0988
C9	2.5039	2.6321	3.2122	3.2122	3.5236	4.5431	2.4108	1.3287		1.0796	1.0806
H10	3.4918	3.7097	4.1254	4.1254	3.5343	4.4372	2.6470	2.1051	1.0796		1.8479
H11	2.7399	2.4129	3.4955	3.4955	4.5570	5.5932	3.4033	2.0988	1.0806	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.899	C1	C8	C9	123.707
H2	C1	H3	108.898	H2	C1	H4	108.898
H2	C1	C8	110.659	H3	C1	H4	107.511
H3	C1	C8	110.398	H4	C1	C8	110.398
C5	C7	C8	177.652	H6	C5	C7	179.091
C7	C8	C9	120.394	C8	C9	H10	121.542
C8	C9	H11	120.834	H10	C9	H11	117.624

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

using model chemistry: HF/aug-cc-pVDZ

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	0.113
2	H	-0.127
3	H	0.127
4	H	0.127
5	C	0.629
6	H	-0.499
7	C	-0.283
8	C	-0.282
9	C	0.939
10	H	-0.392
11	H	-0.352

	x	y	z	Total
	-0.337	0.454	0.000	0.565
CHELPG
AIM
ESP

<r²>	126.394
(<r²>)^1/2	11.243

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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