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	hartrees
Energy at 0K	-155.887175
Energy at 298.15K	-155.891499
Nuclear repulsion energy	100.096486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3068	2913	0.00
2	A₁'	2406	2284	0.00
3	A₁'	1443	1369	0.00
4	A₁'	744	707	0.00
5	A₁"	29	28	0.00
6	A₂"	3068	2913	60.88
7	A₂"	1440	1367	5.65
8	A₂"	1202	1141	0.04
9	E'	3140	2981	24.26
9	E'	3140	2981	24.26
10	E'	1509	1433	12.72
10	E'	1509	1433	12.72
11	E'	1078	1023	4.25
11	E'	1078	1023	4.25
12	E'	209	198	9.54
12	E'	209	198	9.54
13	E"	3141	2982	0.00
13	E"	3141	2982	0.00
14	E"	1509	1433	0.00
14	E"	1509	1433	0.00
15	E"	1053	999	0.00
15	E"	1053	999	0.00
16	E"	380	361	0.00
16	E"	380	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	2.058
C4	0.000	0.000	-2.058
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		1.2070	1.4550	2.6620	2.1138	2.1138	2.1138	3.2242	3.2242	3.2242
C2	1.2070		2.6620	1.4550	3.2242	3.2242	3.2242	2.1138	2.1138	2.1138
C3	1.4550	2.6620		4.1170	1.0937	1.0937	1.0937	4.6274	4.6274	4.6274
C4	2.6620	1.4550	4.1170		4.6274	4.6274	4.6274	1.0937	1.0937	1.0937
H5	2.1138	3.2242	1.0937	4.6274		1.7652	1.7652	4.9107	5.2183	5.2183
H6	2.1138	3.2242	1.0937	4.6274	1.7652		1.7652	5.2183	5.2183	4.9107
H7	2.1138	3.2242	1.0937	4.6274	1.7652	1.7652		5.2183	4.9107	5.2183
H8	3.2242	2.1138	4.6274	1.0937	4.9107	5.2183	5.2183		1.7652	1.7652
H9	3.2242	2.1138	4.6274	1.0937	5.2183	5.2183	4.9107	1.7652		1.7652
H10	3.2242	2.1138	4.6274	1.0937	5.2183	4.9107	5.2183	1.7652	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.276
C1	C3	H6	111.276	C1	C3	H7	111.276
C2	C1	C3	180.000	C2	C4	H8	111.276
C2	C4	H9	111.276	C2	C4	H10	111.276
H5	C3	H6	107.608	H5	C3	H7	107.608
H6	C3	H7	107.608	H8	C4	H9	107.608
H8	C4	H10	107.608	H9	C4	H10	107.608

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	0.011
2	C	0.011
3	C	-0.592
4	C	-0.592
5	H	0.194
6	H	0.194
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194

<r²>	111.922
(<r²>)^1/2	10.579

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)