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	hartrees
Energy at 0K	-31.727902
Energy at 298.15K	-31.732659
Nuclear repulsion energy	73.709288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3363	62.70
2	A'	3222	3140	20.36
3	A'	3115	3036	7.87
4	A'	3095	3016	27.67
5	A'	2990	2914	30.68
6	A'	2146	2092	1.16
7	A'	1648	1606	18.81
8	A'	1513	1475	14.74
9	A'	1446	1410	0.20
10	A'	1431	1394	6.12
11	A'	1281	1248	18.00
12	A'	1036	1010	2.51
13	A'	966	941	0.32
14	A'	769	749	78.13
15	A'	756	737	1.94
16	A'	571	556	12.32
17	A'	390	380	0.01
18	A'	187	182	1.94
19	A"	3065	2987	30.04
20	A"	1500	1461	10.40
21	A"	1088	1060	0.40
22	A"	964	940	52.41
23	A"	851	829	78.29
24	A"	747	728	22.79
25	A"	587	572	1.63
26	A"	316	308	13.48
27	A"	166	162	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.508	0.671	0.000
H2	-1.713	1.747	0.000
H3	-1.981	0.223	0.884
H4	-1.981	0.223	-0.884
C5	0.704	-2.172	0.000
H6	0.974	-3.203	0.000
C7	0.408	-0.983	0.000
C8	0.000	0.409	0.000
C9	0.921	1.412	0.000
H10	1.989	1.208	0.000
H11	0.608	2.454	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0958	1.0986	1.0986	3.6026	4.6009	2.5316	1.5306	2.5399	3.5383	2.7668
H2	1.0958		1.7827	1.7827	4.6053	5.6328	3.4580	2.1742	2.6560	3.7417	2.4262
H3	1.0986	1.7827		1.7686	3.7057	4.6101	2.8191	2.1777	3.2592	4.1856	3.5304
H4	1.0986	1.7827	1.7686		3.7057	4.6101	2.8191	2.1777	3.2592	4.1856	3.5304
C5	3.6026	4.6053	3.7057	3.7057		1.0653	1.2254	2.6755	3.5909	3.6164	4.6274
H6	4.6009	5.6328	4.6101	4.6101	1.0653		2.2907	3.7407	4.6152	4.5262	5.6687
C7	2.5316	3.4580	2.8191	2.8191	1.2254	2.2907		1.4506	2.4495	2.7020	3.4430
C8	1.5306	2.1742	2.1777	2.1777	2.6755	3.7407	1.4506		1.3622	2.1439	2.1336
C9	2.5399	2.6560	3.2592	3.2592	3.5909	4.6152	2.4495	1.3622		1.0872	1.0882
H10	3.5383	3.7417	4.1856	4.1856	3.6164	4.5262	2.7020	2.1439	1.0872		1.8604
H11	2.7668	2.4262	3.5304	3.5304	4.6274	5.6687	3.4430	2.1336	1.0882	1.8604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.217	C1	C8	C9	122.701
H2	C1	H3	108.662	H2	C1	H4	108.662
H2	C1	C8	110.662	H3	C1	H4	107.208
H3	C1	C8	110.771	H4	C1	C8	110.771
C5	C7	C8	177.622	H6	C5	C7	179.294
C7	C8	C9	121.082	C8	C9	H10	121.755
C8	C9	H11	120.677	H10	C9	H11	117.568

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

using model chemistry: B3LYP/CEP-121G

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	-0.589
2	H	0.162
3	H	0.168
4	H	0.168
5	C	-1.813
6	H	0.315
7	C	1.005
8	C	0.761
9	C	-0.484
10	H	0.175
11	H	0.133

	x	y	z	Total
	-0.436	0.302	0.000	0.531
CHELPG
AIM
ESP

	x	y	z
x	7.648	0.159	0.000
y	0.159	12.550	0.000
z	0.000	0.000	4.500

<r²>	105.241
(<r²>)^1/2	10.259

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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