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	hartrees
Energy at 0K	-192.914879
Energy at 298.15K	-192.919492
Nuclear repulsion energy	142.663005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3362	63.66
2	A'	3264	3138	6.63
3	A'	3173	3050	2.05
4	A'	3147	3025	11.50
5	A'	3057	2939	12.11
6	A'	2227	2140	0.23
7	A'	1690	1624	9.26
8	A'	1545	1485	14.96
9	A'	1479	1422	0.03
10	A'	1450	1394	7.61
11	A'	1296	1245	17.25
12	A'	1065	1024	4.33
13	A'	973	935	0.19
14	A'	772	742	1.36
15	A'	735	706	50.42
16	A'	575	553	8.57
17	A'	400	385	0.02
18	A'	189	181	1.86
19	A"	3122	3001	10.70
20	A"	1537	1478	10.22
21	A"	1100	1057	4.63
22	A"	952	915	59.01
23	A"	752	723	0.67
24	A"	713	685	54.19
25	A"	549	528	1.94
26	A"	271	261	10.34
27	A"	164	158	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.480	0.780	0.000
H2	-1.628	1.865	0.000
H3	-1.964	0.355	0.888
H4	-1.964	0.355	-0.888
C5	0.545	-2.140	0.000
H6	0.754	-3.182	0.000
C7	0.317	-0.951	0.000
C8	0.000	0.444	0.000
C9	0.963	1.378	0.000
H10	2.014	1.109	0.000
H11	0.716	2.435	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0945	1.0968	1.0968	3.5538	4.5488	2.4954	1.5179	2.5154	3.5095	2.7494
H2	1.0945		1.7836	1.7836	4.5564	5.5808	3.4224	2.1612	2.6369	3.7199	2.4122
H3	1.0968	1.7836		1.7750	3.6477	4.5477	2.7738	2.1569	3.2253	4.1448	3.5064
H4	1.0968	1.7836	1.7750		3.6477	4.5477	2.7738	2.1569	3.2253	4.1448	3.5064
C5	3.5538	4.5564	3.6477	3.6477		1.0630	1.2103	2.6404	3.5423	3.5649	4.5779
H6	4.5488	5.5808	4.5477	4.5477	1.0630		2.2733	3.7033	4.5648	4.4719	5.6172
C7	2.4954	3.4224	2.7738	2.7738	1.2103	2.2733		1.4304	2.4171	2.6689	3.4096
C8	1.5179	2.1612	2.1569	2.1569	2.6404	3.7033	1.4304		1.3419	2.1209	2.1160
C9	2.5154	2.6369	3.2253	3.2253	3.5423	4.5648	2.4171	1.3419		1.0847	1.0858
H10	3.5095	3.7199	4.1448	4.1448	3.5649	4.4719	2.6689	2.1209	1.0847		1.8561
H11	2.7494	2.4122	3.5064	3.5064	4.5779	5.6172	3.4096	2.1160	1.0858	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.613	C1	C8	C9	123.063
H2	C1	H3	108.963	H2	C1	H4	108.963
H2	C1	C8	110.591	H3	C1	H4	108.037
H3	C1	C8	110.115	H4	C1	C8	110.115
C5	C7	C8	178.086	H6	C5	C7	179.574
C7	C8	C9	121.324	C8	C9	H10	121.506
C8	C9	H11	120.935	H10	C9	H11	117.559

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

using model chemistry: B3PW91/3-21G

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	-0.640
2	H	0.220
3	H	0.237
4	H	0.237
5	C	-0.379
6	H	0.281
7	C	0.103
8	C	-0.107
9	C	-0.385
10	H	0.222
11	H	0.211

	x	y	z	Total
	-0.366	0.319	0.000	0.485
CHELPG
AIM
ESP

<r²>	126.239
(<r²>)^1/2	11.236

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

using model chemistry: B3PW91/3-21G

States and conformations

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