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	hartrees
Energy at 0K	-155.789149
Energy at 298.15K	-155.793341
Nuclear repulsion energy	99.632101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2956	2925	0.00
2	A₁'	2301	2277	0.00
3	A₁'	1381	1367	0.00
4	A₁'	721	714	0.00
5	A₁"	33	33	0.00
6	A₂"	2956	2926	79.39
7	A₂"	1379	1365	1.88
8	A₂"	1169	1157	0.23
9	E'	3015	2984	31.69
9	E'	3015	2984	31.68
10	E'	1449	1434	15.24
10	E'	1449	1434	15.24
11	E'	1037	1026	4.39
11	E'	1037	1026	4.39
12	E'	196	193	12.13
12	E'	196	193	12.13
13	E"	3016	2985	0.00
13	E"	3016	2985	0.00
14	E"	1449	1434	0.00
14	E"	1449	1434	0.00
15	E"	1005	995	0.00
15	E"	1005	995	0.00
16	E"	349	346	0.00
16	E"	349	346	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
C3	0.000	0.000	2.064
C4	0.000	0.000	-2.064
H5	0.000	1.026	2.469
H6	-0.888	-0.513	2.469
H7	0.888	-0.513	2.469
H8	0.000	1.026	-2.469
H9	0.888	-0.513	-2.469
H10	-0.888	-0.513	-2.469

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2151	1.4569	2.6720	2.1251	2.1251	2.1251	3.2427	3.2427	3.2427
C2	1.2151		2.6720	1.4569	3.2427	3.2427	3.2427	2.1251	2.1251	2.1251
C3	1.4569	2.6720		4.1290	1.1026	1.1026	1.1026	4.6477	4.6477	4.6477
C4	2.6720	1.4569	4.1290		4.6477	4.6477	4.6477	1.1026	1.1026	1.1026
H5	2.1251	3.2427	1.1026	4.6477		1.7768	1.7768	4.9373	5.2473	5.2473
H6	2.1251	3.2427	1.1026	4.6477	1.7768		1.7768	5.2473	5.2473	4.9373
H7	2.1251	3.2427	1.1026	4.6477	1.7768	1.7768		5.2473	4.9373	5.2473
H8	3.2427	2.1251	4.6477	1.1026	4.9373	5.2473	5.2473		1.7768	1.7768
H9	3.2427	2.1251	4.6477	1.1026	5.2473	5.2473	4.9373	1.7768		1.7768
H10	3.2427	2.1251	4.6477	1.1026	5.2473	4.9373	5.2473	1.7768	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.503
C1	C3	H6	111.503	C1	C3	H7	111.503
C2	C1	C3	180.000	C2	C4	H8	111.503
C2	C4	H9	111.503	C2	C4	H10	111.503
H5	C3	H6	107.365	H5	C3	H7	107.365
H6	C3	H7	107.365	H8	C4	H9	107.365
H8	C4	H10	107.365	H9	C4	H10	107.365

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

using model chemistry: PBEPBE/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	0.039
2	C	0.039
3	C	-0.771
4	C	-0.771
5	H	0.244
6	H	0.244
7	H	0.244
8	H	0.244
9	H	0.244
10	H	0.244

<r²>	113.122
(<r²>)^1/2	10.636

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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