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	hartrees
Energy at 0K	-155.898017
Energy at 298.15K	-155.902205
Nuclear repulsion energy	99.186335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2951	2928	0.00
2	A₁'	2297	2279	0.00
3	A₁'	1395	1385	0.00
4	A₁'	710	704	0.00
5	A₁"	22	22	0.00
6	A₂"	2950	2927	87.15
7	A₂"	1388	1377	15.47
8	A₂"	1148	1139	0.08
9	E'	3004	2981	36.89
9	E'	3004	2981	36.89
10	E'	1456	1445	8.55
10	E'	1456	1445	8.54
11	E'	1045	1037	3.47
11	E'	1045	1037	3.47
12	E'	202	200	8.31
12	E'	202	200	8.31
13	E"	3005	2982	0.00
13	E"	3005	2982	0.00
14	E"	1456	1445	0.00
14	E"	1456	1445	0.00
15	E"	1016	1008	0.00
15	E"	1016	1008	0.00
16	E"	351	348	0.00
16	E"	351	348	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.610
C2	0.000	0.000	-0.610
C3	0.000	0.000	2.076
C4	0.000	0.000	-2.076
H5	0.000	1.027	2.482
H6	-0.889	-0.513	2.482
H7	0.889	-0.513	2.482
H8	0.000	1.027	-2.482
H9	0.889	-0.513	-2.482
H10	-0.889	-0.513	-2.482

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2200	1.4663	2.6863	2.1347	2.1347	2.1347	3.2577	3.2577	3.2577
C2	1.2200		2.6863	1.4663	3.2577	3.2577	3.2577	2.1347	2.1347	2.1347
C3	1.4663	2.6863		4.1527	1.1037	1.1037	1.1037	4.6722	4.6722	4.6722
C4	2.6863	1.4663	4.1527		4.6722	4.6722	4.6722	1.1037	1.1037	1.1037
H5	2.1347	3.2577	1.1037	4.6722		1.7781	1.7781	4.9633	5.2722	5.2722
H6	2.1347	3.2577	1.1037	4.6722	1.7781		1.7781	5.2722	5.2722	4.9633
H7	2.1347	3.2577	1.1037	4.6722	1.7781	1.7781		5.2722	4.9633	5.2722
H8	3.2577	2.1347	4.6722	1.1037	4.9633	5.2722	5.2722		1.7781	1.7781
H9	3.2577	2.1347	4.6722	1.1037	5.2722	5.2722	4.9633	1.7781		1.7781
H10	3.2577	2.1347	4.6722	1.1037	5.2722	4.9633	5.2722	1.7781	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.546
C1	C3	H6	111.546	C1	C3	H7	111.546
C2	C1	C3	180.000	C2	C4	H8	111.546
C2	C4	H9	111.546	C2	C4	H10	111.546
H5	C3	H6	107.319	H5	C3	H7	107.319
H6	C3	H7	107.319	H8	C4	H9	107.319
H8	C4	H10	107.319	H9	C4	H10	107.319

All results from a given calculation for CH₃CCCH₃ (2-Butyne)

using model chemistry: BLYP/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	0.044
2	C	0.044
3	C	-0.409
4	C	-0.409
5	H	0.122
6	H	0.122
7	H	0.122
8	H	0.122
9	H	0.122
10	H	0.122

<r²>	113.948
(<r²>)^1/2	10.675

All results from a given calculation for CH3CCCH3 (2-Butyne)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CCCH₃ (2-Butyne)