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	hartrees
Energy at 0K	-155.870298
Energy at 298.15K
HF Energy	-155.870298
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2972	2913	0.00
2	A₁'	2319	2273	0.00
3	A₁'	1418	1390	0.00
4	A₁'	719	705	0.00
5	A₁"	36i	35i	0.00
6	A₂"	2971	2913	96.18
7	A₂"	1411	1384	12.97
8	A₂"	1165	1142	0.06
9	E'	3034	2974	40.88
9	E'	3034	2974	40.88
10	E'	1481	1452	9.97
10	E'	1481	1452	9.98
11	E'	1062	1042	4.11
11	E'	1062	1042	4.11
12	E'	198	194	8.99
12	E'	198	194	8.99
13	E"	3034	2975	0.00
13	E"	3034	2975	0.00
14	E"	1481	1452	0.00
14	E"	1481	1452	0.00
15	E"	1030	1010	0.00
15	E"	1030	1010	0.00
16	E"	334	327	0.00
16	E"	334	327	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
C3	0.000	0.000	2.071
C4	0.000	0.000	-2.071
H5	0.000	1.026	2.474
H6	-0.888	-0.513	2.474
H7	0.888	-0.513	2.474
H8	0.000	1.026	-2.474
H9	0.888	-0.513	-2.474
H10	-0.888	-0.513	-2.474

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2177	1.4621	2.6798	2.1284	2.1284	2.1284	3.2488	3.2488	3.2488
C2	1.2177		2.6798	1.4621	3.2488	3.2488	3.2488	2.1284	2.1284	2.1284
C3	1.4621	2.6798		4.1419	1.1018	1.1018	1.1018	4.6590	4.6590	4.6590
C4	2.6798	1.4621	4.1419		4.6590	4.6590	4.6590	1.1018	1.1018	1.1018
H5	2.1284	3.2488	1.1018	4.6590		1.7762	1.7762	4.9477	5.2568	5.2568
H6	2.1284	3.2488	1.1018	4.6590	1.7762		1.7762	5.2568	5.2568	4.9477
H7	2.1284	3.2488	1.1018	4.6590	1.7762	1.7762		5.2568	4.9477	5.2568
H8	3.2488	2.1284	4.6590	1.1018	4.9477	5.2568	5.2568		1.7762	1.7762
H9	3.2488	2.1284	4.6590	1.1018	5.2568	5.2568	4.9477	1.7762		1.7762
H10	3.2488	2.1284	4.6590	1.1018	5.2568	4.9477	5.2568	1.7762	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.165
C1	C3	H6	111.165	C1	C3	H7	111.165
C2	C1	C3	180.000	C2	C4	H8	111.165
C2	C4	H9	111.165	C2	C4	H10	111.165
H5	C3	H6	107.726	H5	C3	H7	107.726
H6	C3	H7	107.726	H8	C4	H9	107.726
H8	C4	H10	107.726	H9	C4	H10	107.726

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

using model chemistry: B97D3/6-31G*

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	0.053
2	C	0.053
3	C	-0.593
4	C	-0.593
5	H	0.180
6	H	0.180
7	H	0.180
8	H	0.180
9	H	0.180
10	H	0.180

<r²>	113.295
(<r²>)^1/2	10.644

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

using model chemistry: B97D3/6-31G*

States and conformations

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