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	hartrees
Energy at 0K	-192.884614
Energy at 298.15K	-192.889239
Nuclear repulsion energy	142.958373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3354	62.90
2	A'	3273	3132	6.72
3	A'	3180	3043	1.76
4	A'	3160	3023	11.51
5	A'	3070	2937	11.63
6	A'	2238	2141	0.22
7	A'	1700	1626	9.09
8	A'	1547	1480	14.72
9	A'	1481	1417	0.03
10	A'	1450	1387	7.58
11	A'	1298	1242	16.91
12	A'	1064	1018	4.25
13	A'	975	933	0.19
14	A'	774	741	1.45
15	A'	739	707	47.72
16	A'	574	549	9.06
17	A'	397	380	0.01
18	A'	188	179	1.86
19	A"	3136	3000	10.41
20	A"	1538	1471	10.10
21	A"	1100	1052	4.38
22	A"	955	914	56.59
23	A"	755	722	1.07
24	A"	718	687	51.22
25	A"	551	527	1.77
26	A"	271	259	10.49
27	A"	170	163	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.476	0.781	0.000
H2	-1.621	1.864	0.000
H3	-1.959	0.357	0.886
H4	-1.959	0.357	-0.886
C5	0.544	-2.136	0.000
H6	0.753	-3.177	0.000
C7	0.315	-0.951	0.000
C8	0.000	0.443	0.000
C9	0.961	1.374	0.000
H10	2.010	1.106	0.000
H11	0.712	2.429	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0923	1.0944	1.0944	3.5487	4.5424	2.4913	1.5144	2.5082	3.5008	2.7393
H2	1.0923		1.7801	1.7801	4.5483	5.5715	3.4158	2.1555	2.6277	3.7086	2.4002
H3	1.0944	1.7801		1.7712	3.6429	4.5421	2.7691	2.1520	3.2168	4.1349	3.4948
H4	1.0944	1.7801	1.7712		3.6429	4.5421	2.7691	2.1520	3.2168	4.1349	3.4948
C5	3.5487	4.5483	3.6429	3.6429		1.0612	1.2076	2.6358	3.5353	3.5577	4.5685
H6	4.5424	5.5715	4.5421	4.5421	1.0612		2.2689	3.6970	4.5559	4.4630	5.6061
C7	2.4913	3.4158	2.7691	2.7691	1.2076	2.2689		1.4285	2.4130	2.6646	3.4030
C8	1.5144	2.1555	2.1520	2.1520	2.6358	3.6970	1.4285		1.3385	2.1162	2.1102
C9	2.5082	2.6277	3.2168	3.2168	3.5353	4.5559	2.4130	1.3385		1.0825	1.0838
H10	3.5008	3.7086	4.1349	4.1349	3.5577	4.4630	2.6646	2.1162	1.0825		1.8535
H11	2.7393	2.4002	3.4948	3.4948	4.5685	5.6061	3.4030	2.1102	1.0838	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.652	C1	C8	C9	122.975
H2	C1	H3	108.992	H2	C1	H4	108.992
H2	C1	C8	110.520	H3	C1	H4	108.048
H3	C1	C8	110.118	H4	C1	C8	110.118
C5	C7	C8	178.208	H6	C5	C7	179.607
C7	C8	C9	121.373	C8	C9	H10	121.518
C8	C9	H11	120.829	H10	C9	H11	117.653

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

using model chemistry: B1B95/3-21G

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	-0.619
2	H	0.215
3	H	0.232
4	H	0.232
5	C	-0.372
6	H	0.270
7	C	0.100
8	C	-0.113
9	C	-0.365
10	H	0.216
11	H	0.204

	x	y	z	Total
	-0.356	0.308	0.000	0.471
CHELPG
AIM
ESP

	x	y	z
x	6.290	0.211	0.000
y	0.211	10.832	0.000
z	0.000	0.000	3.029

<r²>	125.812
(<r²>)^1/2	11.217

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

using model chemistry: B1B95/3-21G

States and conformations

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