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	hartrees
Energy at 0K	-155.956398
Energy at 298.15K	-155.960625
Nuclear repulsion energy	99.634480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2945	2936	0.00
2	A₁'	2284	2277	0.00
3	A₁'	1386	1381	0.00
4	A₁'	703	701	0.00
5	A₁"	30	30	0.00
6	A₂"	2945	2936	78.77
7	A₂"	1381	1377	5.86
8	A₂"	1136	1132	0.07
9	E'	2989	2980	29.02
9	E'	2989	2980	29.03
10	E'	1446	1441	11.65
10	E'	1446	1441	11.65
11	E'	1041	1038	1.32
11	E'	1041	1038	1.32
12	E'	195	194	11.04
12	E'	195	194	11.04
13	E"	2990	2981	0.00
13	E"	2990	2981	0.00
14	E"	1446	1441	0.00
14	E"	1446	1441	0.00
15	E"	1018	1015	0.00
15	E"	1018	1015	0.00
16	E"	364	363	0.00
16	E"	364	363	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	0.000	-0.606
C3	0.000	0.000	2.068
C4	0.000	0.000	-2.068
H5	0.000	1.023	2.468
H6	-0.886	-0.512	2.468
H7	0.886	-0.512	2.468
H8	0.000	1.023	-2.468
H9	0.886	-0.512	-2.468
H10	-0.886	-0.512	-2.468

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2112	1.4626	2.6737	2.1251	2.1251	2.1251	3.2395	3.2395	3.2395
C2	1.2112		2.6737	1.4626	3.2395	3.2395	3.2395	2.1251	2.1251	2.1251
C3	1.4626	2.6737		4.1363	1.0987	1.0987	1.0987	4.6502	4.6502	4.6502
C4	2.6737	1.4626	4.1363		4.6502	4.6502	4.6502	1.0987	1.0987	1.0987
H5	2.1251	3.2395	1.0987	4.6502		1.7725	1.7725	4.9361	5.2447	5.2447
H6	2.1251	3.2395	1.0987	4.6502	1.7725		1.7725	5.2447	5.2447	4.9361
H7	2.1251	3.2395	1.0987	4.6502	1.7725	1.7725		5.2447	4.9361	5.2447
H8	3.2395	2.1251	4.6502	1.0987	4.9361	5.2447	5.2447		1.7725	1.7725
H9	3.2395	2.1251	4.6502	1.0987	5.2447	5.2447	4.9361	1.7725		1.7725
H10	3.2395	2.1251	4.6502	1.0987	5.2447	4.9361	5.2447	1.7725	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.343
C1	C3	H6	111.343	C1	C3	H7	111.343
C2	C1	C3	180.000	C2	C4	H8	111.343
C2	C4	H9	111.343	C2	C4	H10	111.343
H5	C3	H6	107.536	H5	C3	H7	107.536
H6	C3	H7	107.536	H8	C4	H9	107.536
H8	C4	H10	107.536	H9	C4	H10	107.536

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

using model chemistry: BLYP/cc-pVTZ

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	-0.004
2	C	-0.004
3	C	-0.315
4	C	-0.315
5	H	0.106
6	H	0.106
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106

<r²>	113.472
(<r²>)^1/2	10.652

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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