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	hartrees
Energy at 0K	-193.960904
Energy at 298.15K	-193.965444
Nuclear repulsion energy	142.743499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3361	74.16
2	A'	3277	3150	5.45
3	A'	3171	3048	2.06
4	A'	3163	3040	12.39
5	A'	3056	2938	16.17
6	A'	2226	2140	0.67
7	A'	1705	1639	14.44
8	A'	1459	1402	12.11
9	A'	1413	1358	0.15
10	A'	1384	1330	4.39
11	A'	1294	1244	12.21
12	A'	1014	975	4.64
13	A'	969	932	0.27
14	A'	791	760	1.26
15	A'	669	643	37.45
16	A'	562	540	6.78
17	A'	391	375	0.18
18	A'	184	177	1.35
19	A"	3131	3010	9.74
20	A"	1440	1385	7.44
21	A"	1050	1010	1.11
22	A"	929	893	31.76
23	A"	742	713	0.16
24	A"	649	624	36.22
25	A"	550	529	2.73
26	A"	273	262	6.87
27	A"	181	174	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.812	0.000
H2	-1.588	1.901	0.000
H3	-1.962	0.396	0.883
H4	-1.962	0.396	-0.883
C5	0.508	-2.151	0.000
H6	0.706	-3.204	0.000
C7	0.299	-0.955	0.000
C8	0.000	0.444	0.000
C9	0.986	1.354	0.000
H10	2.033	1.056	0.000
H11	0.758	2.421	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0968	1.0995	1.0995	3.5556	4.5617	2.4915	1.5028	2.5026	3.4990	2.7372
H2	1.0968		1.7851	1.7851	4.5621	5.5967	3.4233	2.1548	2.6312	3.7186	2.4021
H3	1.0995	1.7851		1.7667	3.6566	4.5673	2.7784	2.1526	3.2237	4.1451	3.5040
H4	1.0995	1.7851	1.7667		3.6566	4.5673	2.7784	2.1526	3.2237	4.1451	3.5040
C5	3.5556	4.5621	3.6566	3.6566		1.0713	1.2138	2.6445	3.5377	3.5508	4.5786
H6	4.5617	5.5967	4.5673	4.5673	1.0713		2.2851	3.7158	4.5667	4.4612	5.6248
C7	2.4915	3.4233	2.7784	2.7784	1.2138	2.2851		1.4311	2.4097	2.6556	3.4071
C8	1.5028	2.1548	2.1526	2.1526	2.6445	3.7158	1.4311		1.3418	2.1233	2.1167
C9	2.5026	2.6312	3.2237	3.2237	3.5377	4.5667	2.4097	1.3418		1.0892	1.0907
H10	3.4990	3.7186	4.1451	4.1451	3.5508	4.4612	2.6556	2.1233	1.0892		1.8687
H11	2.7372	2.4021	3.5040	3.5040	4.5786	5.6248	3.4071	2.1167	1.0907	1.8687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	116.225	C1	C8	C9	123.126
H2	C1	H3	108.734	H2	C1	H4	108.734
H2	C1	C8	111.010	H3	C1	H4	106.916
H3	C1	C8	110.663	H4	C1	C8	110.663
C5	C7	C8	177.874	H6	C5	C7	179.266
C7	C8	C9	120.649	C8	C9	H10	121.375
C8	C9	H11	120.608	H10	C9	H11	118.018

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

using model chemistry: B1B95/cc-pVDZ

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	0.042
2	H	0.029
3	H	0.056
4	H	0.056
5	C	-0.439
6	H	-0.010
7	C	0.503
8	C	-0.364
9	C	0.081
10	H	0.024
11	H	0.023

	x	y	z
x	7.433	0.262	0.000
y	0.262	11.889	0.000
z	0.000	0.000	4.077

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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