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	hartrees
Energy at 0K	-155.994859
Energy at 298.15K	-155.999146
Nuclear repulsion energy	99.694908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3031	2923	0.00
2	A₁'	2359	2274	0.00
3	A₁'	1423	1372	0.00
4	A₁'	725	699	0.00
5	A₁"	21	20	0.00
6	A₂"	3032	2923	76.68
7	A₂"	1420	1369	4.31
8	A₂"	1169	1128	0.05
9	E'	3093	2983	24.24
9	E'	3093	2983	24.25
10	E'	1485	1432	14.58
10	E'	1485	1432	14.58
11	E'	1068	1029	1.70
11	E'	1068	1029	1.70
12	E'	205	198	14.81
12	E'	205	198	14.81
13	E"	3094	2983	0.00
13	E"	3094	2983	0.00
14	E"	1485	1432	0.00
14	E"	1485	1432	0.00
15	E"	1043	1006	0.00
15	E"	1043	1006	0.00
16	E"	376	363	0.00
16	E"	376	363	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	0.000	-0.606
C3	0.000	0.000	2.069
C4	0.000	0.000	-2.069
H5	0.000	1.022	2.465
H6	-0.885	-0.511	2.465
H7	0.885	-0.511	2.465
H8	0.000	1.022	-2.465
H9	0.885	-0.511	-2.465
H10	-0.885	-0.511	-2.465

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2118	1.4626	2.6744	2.1212	2.1212	2.1212	3.2362	3.2362	3.2362
C2	1.2118		2.6744	1.4626	3.2362	3.2362	3.2362	2.1212	2.1212	2.1212
C3	1.4626	2.6744		4.1370	1.0959	1.0959	1.0959	4.6471	4.6471	4.6471
C4	2.6744	1.4626	4.1370		4.6471	4.6471	4.6471	1.0959	1.0959	1.0959
H5	2.1212	3.2362	1.0959	4.6471		1.7696	1.7696	4.9297	5.2377	5.2377
H6	2.1212	3.2362	1.0959	4.6471	1.7696		1.7696	5.2377	5.2377	4.9297
H7	2.1212	3.2362	1.0959	4.6471	1.7696	1.7696		5.2377	4.9297	5.2377
H8	3.2362	2.1212	4.6471	1.0959	4.9297	5.2377	5.2377		1.7696	1.7696
H9	3.2362	2.1212	4.6471	1.0959	5.2377	5.2377	4.9297	1.7696		1.7696
H10	3.2362	2.1212	4.6471	1.0959	5.2377	4.9297	5.2377	1.7696	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.202
C1	C3	H6	111.202	C1	C3	H7	111.202
C2	C1	C3	180.000	C2	C4	H8	111.202
C2	C4	H9	111.202	C2	C4	H10	111.202
H5	C3	H6	107.686	H5	C3	H7	107.686
H6	C3	H7	107.686	H8	C4	H9	107.686
H8	C4	H10	107.686	H9	C4	H10	107.686

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

using model chemistry: B3LYP/6-31+G**

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	0.262	-0.087
2	C	0.262	-0.087
3	C	-0.779	-0.258
4	C	-0.779	-0.258
5	H	0.172	0.114
6	H	0.172	0.115
7	H	0.172	0.116
8	H	0.172	0.114
9	H	0.172	0.116
10	H	0.172	0.115

<r²>	113.337
(<r²>)^1/2	10.646

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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