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	hartrees
Energy at 0K	-155.950435
Energy at 298.15K	-155.954767
Nuclear repulsion energy	100.153608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3033	2920	0.00
2	A₁'	2373	2284	0.00
3	A₁'	1424	1371	0.00
4	A₁'	734	707	0.00
5	A₁"	27	26	0.00
6	A₂"	3033	2920	70.41
7	A₂"	1423	1370	1.47
8	A₂"	1187	1143	0.00
9	E'	3097	2981	30.81
9	E'	3097	2981	30.80
10	E'	1493	1437	16.33
10	E'	1493	1437	16.33
11	E'	1069	1029	3.46
11	E'	1069	1029	3.46
12	E'	203	195	12.59
12	E'	203	195	12.59
13	E"	3098	2982	0.00
13	E"	3098	2982	0.00
14	E"	1493	1437	0.00
14	E"	1493	1437	0.00
15	E"	1045	1006	0.00
15	E"	1045	1006	0.00
16	E"	392	378	0.00
16	E"	392	378	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	2.057
C4	0.000	0.000	-2.057
H5	0.000	1.020	2.454
H6	-0.883	-0.510	2.454
H7	0.883	-0.510	2.454
H8	0.000	1.020	-2.454
H9	0.883	-0.510	-2.454
H10	-0.883	-0.510	-2.454

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2043	1.4545	2.6588	2.1141	2.1141	2.1141	3.2219	3.2219	3.2219
C2	1.2043		2.6588	1.4545	3.2219	3.2219	3.2219	2.1141	2.1141	2.1141
C3	1.4545	2.6588		4.1133	1.0945	1.0945	1.0945	4.6246	4.6246	4.6246
C4	2.6588	1.4545	4.1133		4.6246	4.6246	4.6246	1.0945	1.0945	1.0945
H5	2.1141	3.2219	1.0945	4.6246		1.7663	1.7663	4.9081	5.2163	5.2163
H6	2.1141	3.2219	1.0945	4.6246	1.7663		1.7663	5.2163	5.2163	4.9081
H7	2.1141	3.2219	1.0945	4.6246	1.7663	1.7663		5.2163	4.9081	5.2163
H8	3.2219	2.1141	4.6246	1.0945	4.9081	5.2163	5.2163		1.7663	1.7663
H9	3.2219	2.1141	4.6246	1.0945	5.2163	5.2163	4.9081	1.7663		1.7663
H10	3.2219	2.1141	4.6246	1.0945	5.2163	4.9081	5.2163	1.7663	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.290
C1	C3	H6	111.290	C1	C3	H7	111.290
C2	C1	C3	180.000	C2	C4	H8	111.290
C2	C4	H9	111.290	C2	C4	H10	111.290
H5	C3	H6	107.593	H5	C3	H7	107.593
H6	C3	H7	107.593	H8	C4	H9	107.593
H8	C4	H10	107.593	H9	C4	H10	107.593

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

using model chemistry: B3PW91/6-311G*

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
1	C	0.018
2	C	0.018
3	C	-0.769
4	C	-0.769
5	H	0.250
6	H	0.250
7	H	0.250
8	H	0.250
9	H	0.250
10	H	0.250

<r²>	112.023
(<r²>)^1/2	10.584

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

using model chemistry: B3PW91/6-311G*

States and conformations

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