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	hartrees
Energy at 0K	-155.925301
Energy at 298.15K	-155.929585
Nuclear repulsion energy	99.921373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3043	2916	0.00
2	A₁'	2384	2285	0.00
3	A₁'	1420	1361	0.00
4	A₁'	738	707	0.00
5	A₁"	21	20	0.00
6	A₂"	3043	2916	65.53
7	A₂"	1418	1359	5.06
8	A₂"	1191	1141	0.00
9	E'	3115	2986	24.63
9	E'	3115	2986	24.63
10	E'	1486	1424	12.46
10	E'	1486	1424	12.46
11	E'	1063	1019	4.37
11	E'	1063	1019	4.37
12	E'	207	198	9.93
12	E'	207	198	9.93
13	E"	3116	2986	0.00
13	E"	3116	2986	0.00
14	E"	1485	1424	0.00
14	E"	1485	1424	0.00
15	E"	1037	994	0.00
15	E"	1037	994	0.00
16	E"	373	357	0.00
16	E"	373	357	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
C3	0.000	0.000	2.062
C4	0.000	0.000	-2.062
H5	0.000	1.021	2.460
H6	-0.884	-0.510	2.460
H7	0.884	-0.510	2.460
H8	0.000	1.021	-2.460
H9	0.884	-0.510	-2.460
H10	-0.884	-0.510	-2.460

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2101	1.4568	2.6668	2.1171	2.1171	2.1171	3.2303	3.2303	3.2303
C2	1.2101		2.6668	1.4568	3.2303	3.2303	3.2303	2.1171	2.1171	2.1171
C3	1.4568	2.6668		4.1236	1.0957	1.0957	1.0957	4.6353	4.6353	4.6353
C4	2.6668	1.4568	4.1236		4.6353	4.6353	4.6353	1.0957	1.0957	1.0957
H5	2.1171	3.2303	1.0957	4.6353		1.7683	1.7683	4.9194	5.2276	5.2276
H6	2.1171	3.2303	1.0957	4.6353	1.7683		1.7683	5.2276	5.2276	4.9194
H7	2.1171	3.2303	1.0957	4.6353	1.7683	1.7683		5.2276	4.9194	5.2276
H8	3.2303	2.1171	4.6353	1.0957	4.9194	5.2276	5.2276		1.7683	1.7683
H9	3.2303	2.1171	4.6353	1.0957	5.2276	5.2276	4.9194	1.7683		1.7683
H10	3.2303	2.1171	4.6353	1.0957	5.2276	4.9194	5.2276	1.7683	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.293
C1	C3	H6	111.293	C1	C3	H7	111.293
C2	C1	C3	180.000	C2	C4	H8	111.293
C2	C4	H9	111.293	C2	C4	H10	111.293
H5	C3	H6	107.590	H5	C3	H7	107.590
H6	C3	H7	107.590	H8	C4	H9	107.590
H8	C4	H10	107.590	H9	C4	H10	107.590

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

using model chemistry: B3PW91/6-31G**

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	0.004
2	C	0.004
3	C	-0.487
4	C	-0.487
5	H	0.161
6	H	0.161
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161

<r²>	112.231
(<r²>)^1/2	10.594

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

using model chemistry: B3PW91/6-31G**

States and conformations

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