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	hartrees
Energy at 0K	-30.747646
Energy at 298.15K	-30.752559
Nuclear repulsion energy	73.819588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3312	76.00
2	A'	3446	3106	28.29
3	A'	3351	3021	14.04
4	A'	3312	2986	47.46
5	A'	3215	2898	45.89
6	A'	2352	2120	1.66
7	A'	1829	1649	22.25
8	A'	1632	1471	15.04
9	A'	1579	1423	1.09
10	A'	1560	1406	3.46
11	A'	1401	1263	21.92
12	A'	1135	1023	2.80
13	A'	1050	946	0.02
14	A'	813	733	59.35
15	A'	804	725	18.51
16	A'	584	526	12.74
17	A'	418	377	0.05
18	A'	187	169	3.07
19	A"	3291	2967	54.97
20	A"	1618	1458	11.79
21	A"	1183	1067	3.41
22	A"	1111	1002	79.09
23	A"	827	745	8.90
24	A"	811	731	75.20
25	A"	590	532	1.58
26	A"	307	277	15.61
27	A"	196	176	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.504	0.682	0.000
H2	-1.709	1.750	0.000
H3	-1.968	0.237	0.879
H4	-1.968	0.237	-0.879
C5	0.683	-2.183	0.000
H6	0.936	-3.208	0.000
C7	0.405	-0.984	0.000
C8	0.000	0.423	0.000
C9	0.935	1.402	0.000
H10	1.988	1.178	0.000
H11	0.645	2.443	0.000

	C1	H2	H3	H4	C5	H6	C7	C8	C9	H10	H11
C1		1.0875	1.0896	1.0896	3.6039	4.5922	2.5339	1.5258	2.5424	3.5266	2.7777
H2	1.0875		1.7694	1.7694	4.6031	5.6198	3.4564	2.1640	2.6665	3.7411	2.4540
H3	1.0896	1.7694		1.7583	3.6949	4.5906	2.8098	2.1635	3.2492	4.1604	3.5309
H4	1.0896	1.7694	1.7583		3.6949	4.5906	2.8098	2.1635	3.2492	4.1604	3.5309
C5	3.6039	4.6031	3.6949	3.6949		1.0563	1.2302	2.6935	3.5938	3.6051	4.6253
H6	4.5922	5.6198	4.5906	4.5906	1.0563		2.2865	3.7497	4.6105	4.5103	5.6581
C7	2.5339	3.4564	2.8098	2.8098	1.2302	2.2865		1.4642	2.4445	2.6795	3.4350
C8	1.5258	2.1640	2.1635	2.1635	2.6935	3.7497	1.4642		1.3539	2.1266	2.1202
C9	2.5424	2.6665	3.2492	3.2492	3.5938	4.6105	2.4445	1.3539		1.0770	1.0797
H10	3.5266	3.7411	4.1604	4.1604	3.6051	4.5103	2.6795	2.1266	1.0770		1.8446
H11	2.7777	2.4540	3.5309	3.5309	4.6253	5.6581	3.4350	2.1202	1.0797	1.8446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C7	115.853	C1	C8	C9	123.871
H2	C1	H3	108.732	H2	C1	H4	108.732
H2	C1	C8	110.679	H3	C1	H4	107.585
H3	C1	C8	110.515	H4	C1	C8	110.515
C5	C7	C8	176.976	H6	C5	C7	179.161
C7	C8	C9	120.276	C8	C9	H10	121.629
C8	C9	H11	120.791	H10	C9	H11	117.581

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

using model chemistry: HF/CEP-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	-0.193
2	H	0.135
3	H	0.121
4	H	0.121
5	C	-0.531
6	H	0.383
7	C	-0.791
8	C	0.872
9	C	-0.519
10	H	0.231
11	H	0.172

	x	y	z
x	6.838	0.610	0.000
y	0.610	11.624	0.000
z	0.000	0.000	3.620

<r²>	105.274
(<r²>)^1/2	10.260

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

using model chemistry: HF/CEP-31G

States and conformations

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