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	hartrees
Energy at 0K	-155.895985
Energy at 298.15K	-155.900301
Nuclear repulsion energy	100.080386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3054	2916	0.00
2	A₁'	2395	2287	0.00
3	A₁'	1418	1354	0.00
4	A₁'	741	707	0.00
5	A₁"	31	29	0.00
6	A₂"	3054	2916	61.87
7	A₂"	1417	1353	5.49
8	A₂"	1195	1141	0.00
9	E'	3128	2987	23.33
9	E'	3128	2987	23.33
10	E'	1485	1418	12.03
10	E'	1485	1418	12.02
11	E'	1060	1012	4.08
11	E'	1060	1012	4.08
12	E'	208	198	9.63
12	E'	208	198	9.63
13	E"	3129	2987	0.00
13	E"	3129	2987	0.00
14	E"	1485	1418	0.00
14	E"	1485	1418	0.00
15	E"	1035	989	0.00
15	E"	1035	989	0.00
16	E"	378	361	0.00
16	E"	378	361	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.604
C2	0.000	0.000	-0.604
C3	0.000	0.000	2.059
C4	0.000	0.000	-2.059
H5	0.000	1.019	2.455
H6	-0.883	-0.510	2.455
H7	0.883	-0.510	2.455
H8	0.000	1.019	-2.455
H9	0.883	-0.510	-2.455
H10	-0.883	-0.510	-2.455

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2084	1.4546	2.6631	2.1132	2.1132	2.1132	3.2249	3.2249	3.2249
C2	1.2084		2.6631	1.4546	3.2249	3.2249	3.2249	2.1132	2.1132	2.1132
C3	1.4546	2.6631		4.1177	1.0936	1.0936	1.0936	4.6279	4.6279	4.6279
C4	2.6631	1.4546	4.1177		4.6279	4.6279	4.6279	1.0936	1.0936	1.0936
H5	2.1132	3.2249	1.0936	4.6279		1.7652	1.7652	4.9109	5.2185	5.2185
H6	2.1132	3.2249	1.0936	4.6279	1.7652		1.7652	5.2185	5.2185	4.9109
H7	2.1132	3.2249	1.0936	4.6279	1.7652	1.7652		5.2185	4.9109	5.2185
H8	3.2249	2.1132	4.6279	1.0936	4.9109	5.2185	5.2185		1.7652	1.7652
H9	3.2249	2.1132	4.6279	1.0936	5.2185	5.2185	4.9109	1.7652		1.7652
H10	3.2249	2.1132	4.6279	1.0936	5.2185	4.9109	5.2185	1.7652	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.265
C1	C3	H6	111.265	C1	C3	H7	111.265
C2	C1	C3	180.000	C2	C4	H8	111.265
C2	C4	H9	111.265	C2	C4	H10	111.265
H5	C3	H6	107.620	H5	C3	H7	107.620
H6	C3	H7	107.619	H8	C4	H9	107.620
H8	C4	H10	107.620	H9	C4	H10	107.619

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

using model chemistry: B1B95/6-31G**

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	-0.016
2	C	-0.016
3	C	-0.440
4	C	-0.440
5	H	0.152
6	H	0.152
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152

<r²>	111.935
(<r²>)^1/2	10.580

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

using model chemistry: B1B95/6-31G**

States and conformations

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