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	hartrees
Energy at 0K	-155.921788
Energy at 298.15K	-155.926129
Nuclear repulsion energy	100.308288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3046	2919	0.00
2	A₁'	2383	2284	0.00
3	A₁'	1423	1364	0.00
4	A₁'	737	706	0.00
5	A₁"	33	31	0.00
6	A₂"	3046	2920	68.50
7	A₂"	1423	1364	1.79
8	A₂"	1191	1142	0.00
9	E'	3111	2982	30.89
9	E'	3111	2982	30.89
10	E'	1494	1432	15.39
10	E'	1494	1432	15.39
11	E'	1067	1022	3.11
11	E'	1067	1022	3.11
12	E'	203	195	12.11
12	E'	203	195	12.11
13	E"	3112	2983	0.00
13	E"	3112	2983	0.00
14	E"	1494	1432	0.00
14	E"	1494	1432	0.00
15	E"	1042	999	0.00
15	E"	1042	999	0.00
16	E"	390	374	0.00
16	E"	390	374	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	0.000	-0.601
C3	0.000	0.000	2.054
C4	0.000	0.000	-2.054
H5	0.000	1.018	2.450
H6	-0.881	-0.509	2.450
H7	0.881	-0.509	2.450
H8	0.000	1.018	-2.450
H9	0.881	-0.509	-2.450
H10	-0.881	-0.509	-2.450

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2026	1.4527	2.6553	2.1104	2.1104	2.1104	3.2166	3.2166	3.2166
C2	1.2026		2.6553	1.4527	3.2166	3.2166	3.2166	2.1104	2.1104	2.1104
C3	1.4527	2.6553		4.1079	1.0922	1.0922	1.0922	4.6176	4.6176	4.6176
C4	2.6553	1.4527	4.1079		4.6176	4.6176	4.6176	1.0922	1.0922	1.0922
H5	2.1104	3.2166	1.0922	4.6176		1.7629	1.7629	4.9001	5.2075	5.2075
H6	2.1104	3.2166	1.0922	4.6176	1.7629		1.7629	5.2075	5.2075	4.9001
H7	2.1104	3.2166	1.0922	4.6176	1.7629	1.7629		5.2075	4.9001	5.2075
H8	3.2166	2.1104	4.6176	1.0922	4.9001	5.2075	5.2075		1.7629	1.7629
H9	3.2166	2.1104	4.6176	1.0922	5.2075	5.2075	4.9001	1.7629		1.7629
H10	3.2166	2.1104	4.6176	1.0922	5.2075	4.9001	5.2075	1.7629	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.263
C1	C3	H6	111.263	C1	C3	H7	111.263
C2	C1	C3	180.000	C2	C4	H8	111.263
C2	C4	H9	111.263	C2	C4	H10	111.263
H5	C3	H6	107.622	H5	C3	H7	107.622
H6	C3	H7	107.622	H8	C4	H9	107.622
H8	C4	H10	107.622	H9	C4	H10	107.622

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

using model chemistry: B1B95/6-311G*

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	0.023
2	C	0.023
3	C	-0.764
4	C	-0.764
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>	111.642
(<r²>)^1/2	10.566

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

using model chemistry: B1B95/6-311G*

States and conformations

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