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	hartrees
Energy at 0K	-156.016659
Energy at 298.15K	-156.020973
Nuclear repulsion energy	100.038694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3025	2923	0.00
2	A₁'	2366	2286	0.00
3	A₁'	1435	1387	0.00
4	A₁'	725	701	0.00
5	A₁"	28	27	0.00
6	A₂"	3025	2923	75.02
7	A₂"	1431	1383	3.10
8	A₂"	1172	1133	0.10
9	E'	3078	2974	37.52
9	E'	3078	2974	37.51
10	E'	1499	1449	14.42
10	E'	1499	1449	14.41
11	E'	1076	1040	2.70
11	E'	1076	1040	2.70
12	E'	201	194	11.63
12	E'	201	194	11.63
13	E"	3079	2975	0.00
13	E"	3079	2975	0.00
14	E"	1500	1449	0.00
14	E"	1500	1449	0.00
15	E"	1052	1017	0.00
15	E"	1052	1017	0.00
16	E"	385	372	0.00
16	E"	385	372	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	0.000	-0.602
C3	0.000	0.000	2.060
C4	0.000	0.000	-2.060
H5	0.000	1.019	2.459
H6	-0.883	-0.510	2.459
H7	0.883	-0.510	2.459
H8	0.000	1.019	-2.459
H9	0.883	-0.510	-2.459
H10	-0.883	-0.510	-2.459

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2030	1.4589	2.6619	2.1185	2.1185	2.1185	3.2255	3.2255	3.2255
C2	1.2030		2.6619	1.4589	3.2255	3.2255	3.2255	2.1185	2.1185	2.1185
C3	1.4589	2.6619		4.1207	1.0942	1.0942	1.0942	4.6327	4.6327	4.6327
C4	2.6619	1.4589	4.1207		4.6327	4.6327	4.6327	1.0942	1.0942	1.0942
H5	2.1185	3.2255	1.0942	4.6327		1.7651	1.7651	4.9176	5.2248	5.2248
H6	2.1185	3.2255	1.0942	4.6327	1.7651		1.7651	5.2248	5.2248	4.9176
H7	2.1185	3.2255	1.0942	4.6327	1.7651	1.7651		5.2248	4.9176	5.2248
H8	3.2255	2.1185	4.6327	1.0942	4.9176	5.2248	5.2248		1.7651	1.7651
H9	3.2255	2.1185	4.6327	1.0942	5.2248	5.2248	4.9176	1.7651		1.7651
H10	3.2255	2.1185	4.6327	1.0942	5.2248	4.9176	5.2248	1.7651	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.354
C1	C3	H6	111.354	C1	C3	H7	111.354
C2	C1	C3	180.000	C2	C4	H8	111.354
C2	C4	H9	111.354	C2	C4	H10	111.354
H5	C3	H6	107.524	H5	C3	H7	107.524
H6	C3	H7	107.524	H8	C4	H9	107.524
H8	C4	H10	107.524	H9	C4	H10	107.524

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	0.018	-0.069
2	C	0.018	-0.069
3	C	-0.725	-0.332
4	C	-0.725	-0.332
5	H	0.236	0.133
6	H	0.236	0.134
7	H	0.236	0.134
8	H	0.236	0.133
9	H	0.236	0.134
10	H	0.236	0.134

<r²>	112.533
(<r²>)^1/2	10.608

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

using model chemistry: B3LYP/6-311G*

States and conformations

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