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	hartrees
Energy at 0K	-155.955864
Energy at 298.15K	-155.960182
Nuclear repulsion energy	99.038747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3036	2919	0.00
2	A₁'	2352	2261	0.00
3	A₁'	1453	1397	0.00
4	A₁'	720	692	0.00
5	A₁"	20	19	0.00
6	A₂"	3036	2919	80.46
7	A₂"	1449	1393	1.76
8	A₂"	1180	1134	1.94
9	E'	3119	2998	46.51
9	E'	3119	2998	46.51
10	E'	1512	1453	24.84
10	E'	1512	1453	24.84
11	E'	1083	1041	6.62
11	E'	1083	1041	6.62
12	E'	203	195	16.33
12	E'	203	195	16.33
13	E"	3119	2998	0.00
13	E"	3119	2998	0.00
14	E"	1511	1452	0.00
14	E"	1511	1452	0.00
15	E"	1063	1022	0.00
15	E"	1063	1022	0.00
16	E"	394	379	0.00
16	E"	394	379	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	2.086
C4	0.000	0.000	-2.086
H5	0.000	1.024	2.481
H6	-0.887	-0.512	2.481
H7	0.887	-0.512	2.481
H8	0.000	1.024	-2.481
H9	0.887	-0.512	-2.481
H10	-0.887	-0.512	-2.481

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2238	1.4736	2.6974	2.1309	2.1309	2.1309	3.2577	3.2577	3.2577
C2	1.2238		2.6974	1.4736	3.2577	3.2577	3.2577	2.1309	2.1309	2.1309
C3	1.4736	2.6974		4.1711	1.0978	1.0978	1.0978	4.6796	4.6796	4.6796
C4	2.6974	1.4736	4.1711		4.6796	4.6796	4.6796	1.0978	1.0978	1.0978
H5	2.1309	3.2577	1.0978	4.6796		1.7740	1.7740	4.9611	5.2688	5.2688
H6	2.1309	3.2577	1.0978	4.6796	1.7740		1.7740	5.2688	5.2688	4.9611
H7	2.1309	3.2577	1.0978	4.6796	1.7740	1.7740		5.2688	4.9611	5.2688
H8	3.2577	2.1309	4.6796	1.0978	4.9611	5.2688	5.2688		1.7740	1.7740
H9	3.2577	2.1309	4.6796	1.0978	5.2688	5.2688	4.9611	1.7740		1.7740
H10	3.2577	2.1309	4.6796	1.0978	5.2688	4.9611	5.2688	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.092
C1	C3	H6	111.092	C1	C3	H7	111.092
C2	C1	C3	180.000	C2	C4	H8	111.092
C2	C4	H9	111.092	C2	C4	H10	111.092
H5	C3	H6	107.803	H5	C3	H7	107.803
H6	C3	H7	107.803	H8	C4	H9	107.803
H8	C4	H10	107.803	H9	C4	H10	107.803

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

using model chemistry: B3LYP/SDD

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	-0.003
2	C	-0.003
3	C	-0.687
4	C	-0.687
5	H	0.230
6	H	0.230
7	H	0.230
8	H	0.230
9	H	0.230
10	H	0.230

<r²>	114.244
(<r²>)^1/2	10.688

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

using model chemistry: B3LYP/SDD

States and conformations

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