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	hartrees
Energy at 0K	-192.722970
Energy at 298.15K	-192.727386
Nuclear repulsion energy	141.802626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3390	59.44
2	A'	3187	3158	7.23
3	A'	3095	3067	2.08
4	A'	3073	3045	11.38
5	A'	2984	2957	12.02
6	A'	2155	2136	0.17
7	A'	1629	1615	8.87
8	A'	1504	1490	14.20
9	A'	1435	1422	0.04
10	A'	1404	1391	6.59
11	A'	1256	1245	16.54
12	A'	1032	1022	4.22
13	A'	946	937	0.27
14	A'	756	750	1.11
15	A'	672	666	48.89
16	A'	553	548	5.66
17	A'	389	385	0.02
18	A'	179	177	1.55
19	A"	3048	3020	10.68
20	A"	1495	1482	9.64
21	A"	1064	1054	3.81
22	A"	895	887	55.84
23	A"	723	717	0.17
24	A"	644	638	49.46
25	A"	526	521	3.25
26	A"	260	257	8.72
27	A"	159	158	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.488	0.781	0.000
H2	-1.636	1.874	0.000
H3	-1.975	0.351	0.894
H4	-1.975	0.351	-0.894
C5	0.549	-2.153	0.000
H6	0.759	-3.202	0.000
C7	0.320	-0.954	0.000
C8	0.000	0.444	0.000
C9	0.967	1.390	0.000
H10	2.027	1.123	0.000
H11	0.711	2.453	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.1025	1.1048	1.1048	3.5716	4.5734	2.5052	1.5255	2.5294	3.5312	2.7624
H2	1.1025		1.7977	1.7977	4.5810	5.6126	3.4376	2.1727	2.6476	3.7386	2.4174
H3	1.1048	1.7977		1.7872	3.6655	4.5715	2.7865	2.1693	3.2454	4.1721	3.5258
H4	1.1048	1.7977	1.7872		3.6655	4.5715	2.7865	2.1693	3.2454	4.1721	3.5258
C5	3.5716	4.5810	3.6655	3.6655		1.0703	1.2210	2.6539	3.5674	3.5942	4.6091
H6	4.5734	5.6126	4.5715	4.5715	1.0703		2.2913	3.7241	4.5969	4.5075	5.6558
C7	2.5052	3.4376	2.7865	2.7865	1.2210	2.2913		1.4333	2.4313	2.6884	3.4293
C8	1.5255	2.1727	2.1693	2.1693	2.6539	3.7241	1.4333		1.3532	2.1378	2.1318
C9	2.5294	2.6476	3.2454	3.2454	3.5674	4.5969	2.4313	1.3532		1.0926	1.0938
H10	3.5312	3.7386	4.1721	4.1721	3.5942	4.5075	2.6884	2.1378	1.0926		1.8708
H11	2.7624	2.4174	3.5258	3.5258	4.6091	5.6558	3.4293	2.1318	1.0938	1.8708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.674	C1	C8	C9	122.847
H2	C1	H3	109.063	H2	C1	H4	109.063
H2	C1	C8	110.497	H3	C1	H4	107.968
H3	C1	C8	110.099	H4	C1	C8	110.099
C5	C7	C8	177.920	H6	C5	C7	179.478
C7	C8	C9	121.479	C8	C9	H10	121.507
C8	C9	H11	120.826	H10	C9	H11	117.668

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

using model chemistry: PBEPBE/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	-0.623
2	H	0.212
3	H	0.229
4	H	0.229
5	C	-0.355
6	H	0.249
7	C	0.137
8	C	-0.121
9	C	-0.362
10	H	0.207
11	H	0.198

	x	y	z	Total
	-0.388	0.292	0.000	0.485
CHELPG
AIM
ESP

	x	y	z
x	6.482	0.128	0.000
y	0.128	11.276	0.000
z	0.000	0.000	3.097

<r²>	127.540
(<r²>)^1/2	11.293

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

using model chemistry: PBEPBE/3-21G

States and conformations

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