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	hartrees
Energy at 0K	-26.126698
Energy at 298.15K	-26.130682
Nuclear repulsion energy	52.946310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3041	2937	0.00
2	A₁'	2356	2275	0.00
3	A₁'	1416	1368	0.00
4	A₁'	714	689	0.00
5	A₁"	23	22	0.00
6	A₂"	3041	2937	82.01
7	A₂"	1413	1365	8.55
8	A₂"	1154	1115	0.66
9	E'	3108	3002	47.87
9	E'	3108	3002	47.88
10	E'	1480	1430	16.38
10	E'	1480	1430	16.37
11	E'	1056	1019	3.49
11	E'	1056	1019	3.49
12	E'	196	190	13.65
12	E'	196	190	13.65
13	E"	3109	3002	0.00
13	E"	3109	3002	0.00
14	E"	1480	1429	0.00
14	E"	1480	1429	0.00
15	E"	1011	977	0.00
15	E"	1011	977	0.00
16	E"	272	263	0.00
16	E"	272	263	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.625
C2	0.000	0.000	-0.625
C3	0.000	0.000	2.116
C4	0.000	0.000	-2.116
H5	0.000	1.032	2.508
H6	-0.894	-0.516	2.508
H7	0.894	-0.516	2.508
H8	0.000	1.032	-2.508
H9	0.894	-0.516	-2.508
H10	-0.894	-0.516	-2.508

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2506	1.4906	2.7412	2.1471	2.1471	2.1471	3.2989	3.2989	3.2989
C2	1.2506		2.7412	1.4906	3.2989	3.2989	3.2989	2.1471	2.1471	2.1471
C3	1.4906	2.7412		4.2317	1.1041	1.1041	1.1041	4.7377	4.7377	4.7377
C4	2.7412	1.4906	4.2317		4.7377	4.7377	4.7377	1.1041	1.1041	1.1041
H5	2.1471	3.2989	1.1041	4.7377		1.7877	1.7877	5.0160	5.3251	5.3251
H6	2.1471	3.2989	1.1041	4.7377	1.7877		1.7877	5.3251	5.3251	5.0160
H7	2.1471	3.2989	1.1041	4.7377	1.7877	1.7877		5.3251	5.0160	5.3251
H8	3.2989	2.1471	4.7377	1.1041	5.0160	5.3251	5.3251		1.7877	1.7877
H9	3.2989	2.1471	4.7377	1.1041	5.3251	5.3251	5.0160	1.7877		1.7877
H10	3.2989	2.1471	4.7377	1.1041	5.3251	5.0160	5.3251	1.7877	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.804
C1	C3	H6	110.804	C1	C3	H7	110.804
C2	C1	C3	180.000	C2	C4	H8	110.804
C2	C4	H9	110.804	C2	C4	H10	110.804
H5	C3	H6	108.106	H5	C3	H7	108.106
H6	C3	H7	108.106	H8	C4	H9	108.106
H8	C4	H10	108.106	H9	C4	H10	108.106

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

using model chemistry: B3LYP/CEP-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	-0.590
2	C	-0.590
3	C	0.136
4	C	0.136
5	H	0.152
6	H	0.152
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152

<r²>	97.370
(<r²>)^1/2	9.868

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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