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	hartrees
Energy at 0K	-155.767089
Energy at 298.15K	-155.771285
Nuclear repulsion energy	99.621818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2959	2929	0.00
2	A₁'	2311	2287	0.00
3	A₁'	1363	1349	0.00
4	A₁'	722	715	0.00
5	A₁"	31	31	0.00
6	A₂"	2959	2929	70.51
7	A₂"	1359	1345	7.29
8	A₂"	1170	1158	0.76
9	E'	3025	2994	20.44
9	E'	3025	2994	20.44
10	E'	1428	1413	10.55
10	E'	1428	1413	10.55
11	E'	1025	1014	3.08
11	E'	1025	1014	3.08
12	E'	200	198	9.57
12	E'	200	198	9.57
13	E"	3026	2994	0.00
13	E"	3026	2994	0.00
14	E"	1427	1413	0.00
14	E"	1427	1413	0.00
15	E"	994	983	0.00
15	E"	994	983	0.00
16	E"	351	348	0.00
16	E"	351	348	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	1.027	2.469
H6	-0.889	-0.513	2.469
H7	0.889	-0.513	2.469
H8	0.000	1.027	-2.469
H9	0.889	-0.513	-2.469
H10	-0.889	-0.513	-2.469

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2161	1.4556	2.6718	2.1252	2.1252	2.1252	3.2436	3.2436	3.2436
C2	1.2161		2.6718	1.4556	3.2436	3.2436	3.2436	2.1252	2.1252	2.1252
C3	1.4556	2.6718		4.1274	1.1039	1.1039	1.1039	4.6473	4.6473	4.6473
C4	2.6718	1.4556	4.1274		4.6473	4.6473	4.6473	1.1039	1.1039	1.1039
H5	2.1252	3.2436	1.1039	4.6473		1.7786	1.7786	4.9375	5.2480	5.2480
H6	2.1252	3.2436	1.1039	4.6473	1.7786		1.7786	5.2480	5.2480	4.9375
H7	2.1252	3.2436	1.1039	4.6473	1.7786	1.7786		5.2480	4.9375	5.2480
H8	3.2436	2.1252	4.6473	1.1039	4.9375	5.2480	5.2480		1.7786	1.7786
H9	3.2436	2.1252	4.6473	1.1039	5.2480	5.2480	4.9375	1.7786		1.7786
H10	3.2436	2.1252	4.6473	1.1039	5.2480	4.9375	5.2480	1.7786	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.527
C1	C3	H6	111.527	C1	C3	H7	111.527
C2	C1	C3	180.000	C2	C4	H8	111.527
C2	C4	H9	111.527	C2	C4	H10	111.527
H5	C3	H6	107.340	H5	C3	H7	107.340
H6	C3	H7	107.340	H8	C4	H9	107.340
H8	C4	H10	107.340	H9	C4	H10	107.340

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.074
2	C	0.074
3	C	-0.542
4	C	-0.542
5	H	0.156
6	H	0.156
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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