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	hartrees
Energy at 0K	-193.945265
Energy at 298.15K	-193.949768
Nuclear repulsion energy	143.111830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3339	60.91
2	A'	3294	3127	7.96
3	A'	3201	3038	3.41
4	A'	3177	3016	15.34
5	A'	3080	2924	16.98
6	A'	2244	2130	0.28
7	A'	1725	1637	11.07
8	A'	1522	1445	11.02
9	A'	1460	1386	0.37
10	A'	1433	1360	3.54
11	A'	1311	1245	13.33
12	A'	1039	987	3.69
13	A'	983	933	0.11
14	A'	792	752	1.38
15	A'	642	609	46.66
16	A'	568	539	4.61
17	A'	392	372	0.18
18	A'	186	177	1.02
19	A"	3148	2989	13.39
20	A"	1504	1428	7.49
21	A"	1083	1028	1.19
22	A"	936	888	44.27
23	A"	753	715	0.15
24	A"	614	583	42.05
25	A"	554	526	6.15
26	A"	278	264	5.00
27	A"	179	170	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.806	0.000
H2	-1.589	1.890	0.000
H3	-1.961	0.394	0.879
H4	-1.961	0.394	-0.879
C5	0.514	-2.144	0.000
H6	0.716	-3.190	0.000
C7	0.304	-0.954	0.000
C8	0.000	0.442	0.000
C9	0.978	1.355	0.000
H10	2.023	1.069	0.000
H11	0.749	2.415	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0911	1.0934	1.0934	3.5493	4.5496	2.4914	1.5039	2.4981	3.4915	2.7316
H2	1.0911		1.7745	1.7745	4.5489	5.5777	3.4161	2.1496	2.6221	3.7035	2.3960
H3	1.0934	1.7745		1.7585	3.6529	4.5589	2.7788	2.1500	3.2152	4.1353	3.4931
H4	1.0934	1.7745	1.7585		3.6529	4.5589	2.7788	2.1500	3.2152	4.1353	3.4931
C5	3.5493	4.5489	3.6529	3.6529		1.0652	1.2079	2.6362	3.5291	3.5487	4.5643
H6	4.5496	5.5777	4.5589	4.5589	1.0652		2.2731	3.7014	4.5521	4.4544	5.6044
C7	2.4914	3.4161	2.7788	2.7788	1.2079	2.2731		1.4287	2.4056	2.6546	3.3982
C8	1.5039	2.1496	2.1500	2.1500	2.6362	3.7014	1.4287		1.3381	2.1175	2.1102
C9	2.4981	2.6221	3.2152	3.2152	3.5291	4.5521	2.4056	1.3381		1.0829	1.0843
H10	3.4915	3.7035	4.1353	4.1353	3.5487	4.4544	2.6546	2.1175	1.0829		1.8530
H11	2.7316	2.3960	3.4931	3.4931	4.5643	5.6044	3.3982	2.1102	1.0843	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.304	C1	C8	C9	122.942
H2	C1	H3	108.649	H2	C1	H4	108.649
H2	C1	C8	110.862	H3	C1	H4	107.057
H3	C1	C8	110.755	H4	C1	C8	110.755
C5	C7	C8	177.783	H6	C5	C7	179.170
C7	C8	C9	120.755	C8	C9	H10	121.652
C8	C9	H11	120.825	H10	C9	H11	117.523

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

using model chemistry: B1B95/6-31G*

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	-0.529
2	H	0.171
3	H	0.187
4	H	0.187
5	C	-0.544
6	H	0.222
7	C	0.286
8	C	0.056
9	C	-0.373
10	H	0.177
11	H	0.161

	x	y	z	Total
	-0.339	0.282	0.000	0.441
CHELPG
AIM
ESP

	x	y	z
x	6.831	0.276	0.000
y	0.276	11.337	0.000
z	0.000	0.000	3.642

<r²>	125.479
(<r²>)^1/2	11.202

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

using model chemistry: B1B95/6-31G*

States and conformations

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