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	hartrees
Energy at 0K	-155.781258
Energy at 298.15K	-155.785417
HF Energy	-155.611241
Nuclear repulsion energy	99.685014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3074	2918	0.00
2	A₁'	2352	2232	0.00
3	A₁'	1466	1392	0.00
4	A₁'	732	695	0.00
5	A₁"	21	20	0.00
6	A₂"	3074	2918	60.98
7	A₂"	1460	1386	8.76
8	A₂"	1191	1130	1.09
9	E'	3142	2983	29.17
9	E'	3142	2983	29.18
10	E'	1533	1455	11.00
10	E'	1533	1455	11.00
11	E'	1094	1039	2.97
11	E'	1094	1039	2.97
12	E'	202	192	8.75
12	E'	202	192	8.75
13	E"	3143	2983	0.00
13	E"	3143	2983	0.00
14	E"	1532	1455	0.00
14	E"	1532	1455	0.00
15	E"	1063	1009	0.00
15	E"	1063	1009	0.00
16	E"	317	301	0.00
16	E"	317	301	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
C3	0.000	0.000	2.070
C4	0.000	0.000	-2.070
H5	0.000	1.020	2.465
H6	-0.884	-0.510	2.465
H7	0.884	-0.510	2.465
H8	0.000	1.020	-2.465
H9	0.884	-0.510	-2.465
H10	-0.884	-0.510	-2.465

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2135	1.4629	2.6764	2.1202	2.1202	2.1202	3.2371	3.2371	3.2371
C2	1.2135		2.6764	1.4629	3.2371	3.2371	3.2371	2.1202	2.1202	2.1202
C3	1.4629	2.6764		4.1393	1.0942	1.0942	1.0942	4.6483	4.6483	4.6483
C4	2.6764	1.4629	4.1393		4.6483	4.6483	4.6483	1.0942	1.0942	1.0942
H5	2.1202	3.2371	1.0942	4.6483		1.7670	1.7670	4.9307	5.2378	5.2378
H6	2.1202	3.2371	1.0942	4.6483	1.7670		1.7670	5.2378	5.2378	4.9307
H7	2.1202	3.2371	1.0942	4.6483	1.7670	1.7670		5.2378	4.9307	5.2378
H8	3.2371	2.1202	4.6483	1.0942	4.9307	5.2378	5.2378		1.7670	1.7670
H9	3.2371	2.1202	4.6483	1.0942	5.2378	5.2378	4.9307	1.7670		1.7670
H10	3.2371	2.1202	4.6483	1.0942	5.2378	4.9307	5.2378	1.7670	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.200
C1	C3	H6	111.200	C1	C3	H7	111.200
C2	C1	C3	180.000	C2	C4	H8	111.200
C2	C4	H9	111.200	C2	C4	H10	111.200
H5	C3	H6	107.689	H5	C3	H7	107.689
H6	C3	H7	107.689	H8	C4	H9	107.689
H8	C4	H10	107.689	H9	C4	H10	107.689

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

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	-0.005
2	C	-0.005
3	C	-0.550
4	C	-0.550
5	H	0.185
6	H	0.185
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.185

<r²>	113.039
(<r²>)^1/2	10.632

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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