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	hartrees
Energy at 0K	-194.052892
Energy at 298.15K	-194.057364
Nuclear repulsion energy	142.593980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3348	61.41
2	A'	3260	3123	9.71
3	A'	3174	3040	4.39
4	A'	3136	3004	17.95
5	A'	3049	2921	19.42
6	A'	2220	2127	0.21
7	A'	1697	1626	11.00
8	A'	1524	1460	9.53
9	A'	1459	1398	0.07
10	A'	1436	1376	1.60
11	A'	1298	1244	13.83
12	A'	1042	999	3.14
13	A'	975	934	0.29
14	A'	781	748	1.35
15	A'	620	594	47.01
16	A'	566	543	3.11
17	A'	396	379	0.19
18	A'	186	178	0.82
19	A"	3105	2975	17.46
20	A"	1506	1443	6.52
21	A"	1086	1041	0.94
22	A"	928	889	41.69
23	A"	749	717	0.16
24	A"	590	566	34.81
25	A"	549	526	12.27
26	A"	280	268	3.86
27	A"	180	172	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.799	0.000
H2	-1.610	1.884	0.000
H3	-1.973	0.382	0.881
H4	-1.973	0.382	-0.881
C5	0.528	-2.147	0.000
H6	0.734	-3.193	0.000
C7	0.312	-0.956	0.000
C8	0.000	0.442	0.000
C9	0.974	1.367	0.000
H10	2.023	1.090	0.000
H11	0.738	2.427	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0940	1.0965	1.0965	3.5604	4.5608	2.5023	1.5138	2.5104	3.5067	2.7441
H2	1.0940		1.7788	1.7788	4.5633	5.5924	3.4298	2.1617	2.6357	3.7194	2.4099
H3	1.0965	1.7788		1.7626	3.6647	4.5704	2.7913	2.1618	3.2300	4.1533	3.5081
H4	1.0965	1.7788	1.7626		3.6647	4.5704	2.7913	2.1618	3.2300	4.1533	3.5081
C5	3.5604	4.5633	3.6647	3.6647		1.0662	1.2105	2.6424	3.5424	3.5662	4.5793
H6	4.5608	5.5924	4.5704	4.5704	1.0662		2.2766	3.7086	4.5666	4.4734	5.6206
C7	2.5023	3.4298	2.7913	2.7913	1.2105	2.2766		1.4325	2.4154	2.6673	3.4099
C8	1.5138	2.1617	2.1618	2.1618	2.6424	3.7086	1.4325		1.3435	2.1248	2.1180
C9	2.5104	2.6357	3.2300	3.2300	3.5424	4.5666	2.4154	1.3435		1.0851	1.0863
H10	3.5067	3.7194	4.1533	4.1533	3.5662	4.4734	2.6673	2.1248	1.0851		1.8550
H11	2.7441	2.4099	3.5081	3.5081	4.5793	5.6206	3.4099	2.1180	1.0863	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.247	C1	C8	C9	122.838
H2	C1	H3	108.591	H2	C1	H4	108.591
H2	C1	C8	110.951	H3	C1	H4	106.975
H3	C1	C8	110.804	H4	C1	C8	110.804
C5	C7	C8	177.649	H6	C5	C7	179.115
C7	C8	C9	120.915	C8	C9	H10	121.704
C8	C9	H11	120.940	H10	C9	H11	117.355

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

using model chemistry: B3LYPultrafine/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	-0.496
2	H	0.154
3	H	0.168
4	H	0.168
5	C	-0.536
6	H	0.195
7	C	0.324
8	C	0.078
9	C	-0.355
10	H	0.155
11	H	0.143

	x	y	z	Total
	-0.341	0.264	0.000	0.431
CHELPG
AIM
ESP

	x	y	z
x	6.867	0.259	0.000
y	0.259	11.468	0.000
z	0.000	0.000	3.643

<r²>	126.425
(<r²>)^1/2	11.244

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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