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	hartrees
Energy at 0K	-155.812972
Energy at 298.15K	-155.817212
Nuclear repulsion energy	99.789714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2954	2934	0.00
2	A₁'	2297	2281	0.00
3	A₁'	1362	1352	0.00
4	A₁'	719	714	0.00
5	A₁"	34	34	0.00
6	A₂"	2955	2935	67.86
7	A₂"	1361	1351	2.22
8	A₂"	1162	1154	0.80
9	E'	3012	2992	19.99
9	E'	3012	2992	20.00
10	E'	1426	1416	14.00
10	E'	1426	1416	14.00
11	E'	1023	1016	2.15
11	E'	1023	1016	2.15
12	E'	196	195	11.78
12	E'	196	195	11.78
13	E"	3014	2993	0.00
13	E"	3014	2993	0.00
14	E"	1425	1416	0.00
14	E"	1425	1416	0.00
15	E"	999	992	0.00
15	E"	999	992	0.00
16	E"	367	365	0.00
16	E"	367	365	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
C3	0.000	0.000	2.062
C4	0.000	0.000	-2.062
H5	0.000	1.025	2.462
H6	-0.888	-0.513	2.462
H7	0.888	-0.513	2.462
H8	0.000	1.025	-2.462
H9	0.888	-0.513	-2.462
H10	-0.888	-0.513	-2.462

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2131	1.4553	2.6685	2.1199	2.1199	2.1199	3.2354	3.2354	3.2354
C2	1.2131		2.6685	1.4553	3.2354	3.2354	3.2354	2.1199	2.1199	2.1199
C3	1.4553	2.6685		4.1238	1.1006	1.1006	1.1006	4.6387	4.6387	4.6387
C4	2.6685	1.4553	4.1238		4.6387	4.6387	4.6387	1.1006	1.1006	1.1006
H5	2.1199	3.2354	1.1006	4.6387		1.7757	1.7757	4.9243	5.2346	5.2346
H6	2.1199	3.2354	1.1006	4.6387	1.7757		1.7757	5.2346	5.2346	4.9243
H7	2.1199	3.2354	1.1006	4.6387	1.7757	1.7757		5.2346	4.9243	5.2346
H8	3.2354	2.1199	4.6387	1.1006	4.9243	5.2346	5.2346		1.7757	1.7757
H9	3.2354	2.1199	4.6387	1.1006	5.2346	5.2346	4.9243	1.7757		1.7757
H10	3.2354	2.1199	4.6387	1.1006	5.2346	4.9243	5.2346	1.7757	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.326
C1	C3	H6	111.326	C1	C3	H7	111.326
C2	C1	C3	180.000	C2	C4	H8	111.326
C2	C4	H9	111.326	C2	C4	H10	111.326
H5	C3	H6	107.554	H5	C3	H7	107.554
H6	C3	H7	107.554	H8	C4	H9	107.554
H8	C4	H10	107.554	H9	C4	H10	107.554

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

using model chemistry: PBEPBE/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	-0.028
2	C	-0.028
3	C	-0.314
4	C	-0.314
5	H	0.114
6	H	0.114
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114

<r²>	112.824
(<r²>)^1/2	10.622

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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