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	hartrees
Energy at 0K	-155.072941
Energy at 298.15K	-155.077388
HF Energy	-155.072941
Nuclear repulsion energy	99.829361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3082	2921	0.00
2	A₁'	2424	2297	0.00
3	A₁'	1482	1405	0.00
4	A₁'	718	681	0.00
5	A₁"	23	22	0.00
6	A₂"	3082	2921	32.73
7	A₂"	1477	1399	1.44
8	A₂"	1160	1099	1.95
9	E'	3151	2986	17.08
9	E'	3151	2986	17.03
10	E'	1557	1476	20.39
10	E'	1557	1476	20.35
11	E'	1119	1061	11.32
11	E'	1119	1061	11.29
12	E'	207	196	13.30
12	E'	206	196	13.30
13	E"	3151	2986	0.00
13	E"	3151	2986	0.00
14	E"	1557	1476	0.00
14	E"	1557	1476	0.00
15	E"	1105	1048	0.00
15	E"	1105	1048	0.00
16	E"	438	415	0.00
16	E"	438	415	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.603
C2	0.000	0.000	-0.603
C3	0.000	0.000	2.068
C4	0.000	0.000	-2.068
H5	0.000	1.026	2.453
H6	-0.888	-0.513	2.453
H7	0.888	-0.513	2.453
H8	0.000	1.026	-2.453
H9	0.888	-0.513	-2.453
H10	-0.888	-0.513	-2.453

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2056	1.4652	2.6708	2.1156	2.1156	2.1156	3.2235	3.2235	3.2235
C2	1.2056		2.6708	1.4652	3.2235	3.2235	3.2235	2.1156	2.1156	2.1156
C3	1.4652	2.6708		4.1360	1.0957	1.0957	1.0957	4.6360	4.6360	4.6360
C4	2.6708	1.4652	4.1360		4.6360	4.6360	4.6360	1.0957	1.0957	1.0957
H5	2.1156	3.2235	1.0957	4.6360		1.7766	1.7766	4.9064	5.2181	5.2181
H6	2.1156	3.2235	1.0957	4.6360	1.7766		1.7766	5.2181	5.2181	4.9064
H7	2.1156	3.2235	1.0957	4.6360	1.7766	1.7766		5.2181	4.9064	5.2181
H8	3.2235	2.1156	4.6360	1.0957	4.9064	5.2181	5.2181		1.7766	1.7766
H9	3.2235	2.1156	4.6360	1.0957	5.2181	5.2181	4.9064	1.7766		1.7766
H10	3.2235	2.1156	4.6360	1.0957	5.2181	4.9064	5.2181	1.7766	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.583
C1	C3	H6	110.583	C1	C3	H7	110.583
C2	C1	C3	180.000	C2	C4	H8	110.583
C2	C4	H9	110.583	C2	C4	H10	110.583
H5	C3	H6	108.337	H5	C3	H7	108.337
H6	C3	H7	108.337	H8	C4	H9	108.337
H8	C4	H10	108.337	H9	C4	H10	108.337

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

using model chemistry: wB97X-D/3-21G*

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	-0.050
2	C	-0.050
3	C	-0.690
4	C	-0.690
5	H	0.247
6	H	0.247
7	H	0.247
8	H	0.247
9	H	0.247
10	H	0.247

<r²>	112.441
(<r²>)^1/2	10.604

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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