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	hartrees
Energy at 0K	-193.790142
Energy at 298.15K	-193.794424
Nuclear repulsion energy	141.990779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3378	67.42
2	A'	3199	3155	7.48
3	A'	3102	3060	2.73
4	A'	3083	3041	13.62
5	A'	2985	2944	16.35
6	A'	2152	2123	0.28
7	A'	1638	1616	12.28
8	A'	1456	1437	10.29
9	A'	1396	1377	0.09
10	A'	1366	1348	3.20
11	A'	1260	1243	13.79
12	A'	997	984	3.89
13	A'	947	934	0.21
14	A'	772	761	1.01
15	A'	583	575	45.64
16	A'	540	533	3.36
17	A'	384	379	0.20
18	A'	177	174	0.77
19	A"	3052	3010	12.12
20	A"	1437	1418	6.98
21	A"	1035	1021	1.21
22	A"	875	863	40.39
23	A"	720	710	0.26
24	A"	555	547	17.66
25	A"	519	511	29.21
26	A"	268	265	3.76
27	A"	166	164	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.802	0.000
H2	-1.609	1.893	0.000
H3	-1.977	0.382	0.886
H4	-1.977	0.382	-0.886
C5	0.521	-2.160	0.000
H6	0.730	-3.212	0.000
C7	0.312	-0.955	0.000
C8	0.000	0.442	0.000
C9	0.981	1.374	0.000
H10	2.037	1.093	0.000
H11	0.739	2.440	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1003	1.1029	1.1029	3.5691	4.5777	2.5030	1.5148	2.5188	3.5203	2.7512
H2	1.1003		1.7901	1.7901	4.5784	5.6155	3.4351	2.1670	2.6416	3.7322	2.4100
H3	1.1029	1.7901		1.7713	3.6723	4.5861	2.7950	2.1674	3.2440	4.1718	3.5210
H4	1.1029	1.7901	1.7713		3.6723	4.5861	2.7950	2.1674	3.2440	4.1718	3.5210
C5	3.5691	4.5784	3.6723	3.6723		1.0729	1.2228	2.6527	3.5637	3.5889	4.6051
H6	4.5777	5.6155	4.5861	4.5861	1.0729		2.2956	3.7256	4.5930	4.4991	5.6523
C7	2.5030	3.4351	2.7950	2.7950	1.2228	2.2956		1.4306	2.4234	2.6778	3.4219
C8	1.5148	2.1670	2.1674	2.1674	2.6527	3.7256	1.4306		1.3541	2.1387	2.1310
C9	2.5188	2.6416	3.2440	3.2440	3.5637	4.5930	2.4234	1.3541		1.0921	1.0935
H10	3.5203	3.7322	4.1718	4.1718	3.5889	4.4991	2.6778	2.1387	1.0921		1.8708
H11	2.7512	2.4100	3.5210	3.5210	4.6051	5.6523	3.4219	2.1310	1.0935	1.8708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.349	C1	C8	C9	122.699
H2	C1	H3	108.678	H2	C1	H4	108.678
H2	C1	C8	110.922	H3	C1	H4	106.837
H3	C1	C8	110.801	H4	C1	C8	110.801
C5	C7	C8	177.253	H6	C5	C7	178.591
C7	C8	C9	120.952	C8	C9	H10	121.554
C8	C9	H11	120.708	H10	C9	H11	117.739

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

using model chemistry: PBEPBE/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	-0.403
2	H	0.127
3	H	0.146
4	H	0.146
5	C	-0.469
6	H	0.164
7	C	0.302
8	C	0.017
9	C	-0.262
10	H	0.122
11	H	0.111

	x	y	z	Total
	-0.394	0.263	0.000	0.474
CHELPG
AIM
ESP

	x	y	z
x	7.141	0.173	0.000
y	0.173	11.996	0.000
z	0.000	0.000	3.772

<r²>	127.170
(<r²>)^1/2	11.277

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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