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	hartrees
Energy at 0K	-155.978977
Energy at 298.15K	-155.983274
Nuclear repulsion energy	99.745217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3036	2908	0.00
2	A₁'	2379	2279	0.00
3	A₁'	1450	1389	0.00
4	A₁'	731	700	0.00
5	A₁"	23	22	0.00
6	A₂"	3035	2908	71.80
7	A₂"	1443	1383	10.36
8	A₂"	1181	1131	0.34
9	E'	3095	2965	32.58
9	E'	3095	2965	32.58
10	E'	1511	1447	10.85
10	E'	1511	1447	10.85
11	E'	1085	1039	3.54
11	E'	1085	1039	3.54
12	E'	208	199	8.72
12	E'	208	199	8.72
13	E"	3095	2965	0.00
13	E"	3095	2965	0.00
14	E"	1510	1447	0.00
14	E"	1510	1447	0.00
15	E"	1059	1015	0.00
15	E"	1059	1015	0.00
16	E"	376	360	0.00
16	E"	376	360	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
C3	0.000	0.000	2.066
C4	0.000	0.000	-2.066
H5	0.000	1.022	2.466
H6	-0.885	-0.511	2.466
H7	0.885	-0.511	2.466
H8	0.000	1.022	-2.466
H9	0.885	-0.511	-2.466
H10	-0.885	-0.511	-2.466

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2092	1.4615	2.6707	2.1235	2.1235	2.1235	3.2363	3.2363	3.2363
C2	1.2092		2.6707	1.4615	3.2363	3.2363	3.2363	2.1235	2.1235	2.1235
C3	1.4615	2.6707		4.1322	1.0971	1.0971	1.0971	4.6460	4.6460	4.6460
C4	2.6707	1.4615	4.1322		4.6460	4.6460	4.6460	1.0971	1.0971	1.0971
H5	2.1235	3.2363	1.0971	4.6460		1.7693	1.7693	4.9325	5.2402	5.2402
H6	2.1235	3.2363	1.0971	4.6460	1.7693		1.7693	5.2402	5.2402	4.9325
H7	2.1235	3.2363	1.0971	4.6460	1.7693	1.7693		5.2402	4.9325	5.2402
H8	3.2363	2.1235	4.6460	1.0971	4.9325	5.2402	5.2402		1.7693	1.7693
H9	3.2363	2.1235	4.6460	1.0971	5.2402	5.2402	4.9325	1.7693		1.7693
H10	3.2363	2.1235	4.6460	1.0971	5.2402	4.9325	5.2402	1.7693	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.391
C1	C3	H6	111.391	C1	C3	H7	111.391
C2	C1	C3	180.000	C2	C4	H8	111.391
C2	C4	H9	111.391	C2	C4	H10	111.391
H5	C3	H6	107.485	H5	C3	H7	107.485
H6	C3	H7	107.485	H8	C4	H9	107.485
H8	C4	H10	107.485	H9	C4	H10	107.485

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

using model chemistry: B3LYPultrafine/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	0.048
2	C	0.048
3	C	-0.575
4	C	-0.575
5	H	0.176
6	H	0.176
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176

<r²>	112.799
(<r²>)^1/2	10.621

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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