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	hartrees
Energy at 0K	-193.818452
Energy at 298.15K	-193.822886
HF Energy	-193.605655
Nuclear repulsion energy	142.569765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3336	58.95
2	A'	3291	3124	9.02
3	A'	3201	3038	3.84
4	A'	3172	3011	16.70
5	A'	3081	2925	17.80
6	A'	2189	2078	0.29
7	A'	1702	1616	9.75
8	A'	1544	1466	9.59
9	A'	1474	1399	0.39
10	A'	1453	1379	1.85
11	A'	1313	1246	13.42
12	A'	1054	1001	3.09
13	A'	986	936	0.15
14	A'	784	745	1.56
15	A'	608	577	48.04
16	A'	561	532	2.29
17	A'	398	378	0.16
18	A'	184	175	0.79
19	A"	3146	2987	15.99
20	A"	1526	1448	6.50
21	A"	1098	1043	0.50
22	A"	921	874	43.71
23	A"	752	714	0.68
24	A"	576	546	19.66
25	A"	525	498	27.34
26	A"	270	257	3.20
27	A"	180	171	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.798	0.000
H2	-1.605	1.882	0.000
H3	-1.968	0.382	0.880
H4	-1.968	0.382	-0.880
C5	0.518	-2.152	0.000
H6	0.715	-3.198	0.000
C7	0.319	-0.954	0.000
C8	0.000	0.444	0.000
C9	0.975	1.369	0.000
H10	2.022	1.090	0.000
H11	0.738	2.427	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0921	1.0942	1.0942	3.5569	4.5543	2.5030	1.5107	2.5095	3.5030	2.7427
H2	1.0921		1.7764	1.7764	4.5585	5.5849	3.4268	2.1550	2.6310	3.7128	2.4060
H3	1.0942	1.7764		1.7606	3.6573	4.5596	2.7907	2.1564	3.2263	4.1468	3.5041
H4	1.0942	1.7764	1.7606		3.6573	4.5596	2.7907	2.1564	3.2263	4.1468	3.5041
C5	3.5569	4.5585	3.6573	3.6573		1.0649	1.2144	2.6470	3.5500	3.5738	4.5842
H6	4.5543	5.5849	4.5596	4.5596	1.0649		2.2792	3.7119	4.5746	4.4836	5.6256
C7	2.5030	3.4268	2.7907	2.7907	1.2144	2.2792		1.4337	2.4136	2.6608	3.4069
C8	1.5107	2.1550	2.1564	2.1564	2.6470	3.7119	1.4337		1.3441	2.1231	2.1161
C9	2.5095	2.6310	3.2263	3.2263	3.5500	4.5746	2.4136	1.3441		1.0834	1.0846
H10	3.5030	3.7128	4.1468	4.1468	3.5738	4.4836	2.6608	2.1231	1.0834		1.8537
H11	2.7427	2.4060	3.5041	3.5041	4.5842	5.6256	3.4069	2.1161	1.0846	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.422	C1	C8	C9	122.953
H2	C1	H3	108.688	H2	C1	H4	108.688
H2	C1	C8	110.759	H3	C1	H4	107.117
H3	C1	C8	110.741	H4	C1	C8	110.741
C5	C7	C8	176.608	H6	C5	C7	178.836
C7	C8	C9	120.626	C8	C9	H10	121.627
C8	C9	H11	120.851	H10	C9	H11	117.522

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

using model chemistry: B2PLYP/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	-0.498
2	H	0.163
3	H	0.176
4	H	0.176
5	C	-0.505
6	H	0.237
7	C	0.223
8	C	0.065
9	C	-0.374
10	H	0.176
11	H	0.160

	x	y	z
x	6.720	0.277	0.000
y	0.277	11.098	0.000
z	0.000	0.000	3.610

<r²>	126.571
(<r²>)^1/2	11.250

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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