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	hartrees
Energy at 0K	-155.993837
Energy at 298.15K	-155.997883
Nuclear repulsion energy	99.537844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3025	2935	0.00
2	A₁'	2359	2289	0.00
3	A₁'	1396	1354	0.00
4	A₁'	727	705	0.00
5	A₁"	21	20	0.00
6	A₂"	3025	2935	72.97
7	A₂"	1394	1353	4.17
8	A₂"	1173	1138	0.01
9	E'	3089	2998	21.39
9	E'	3089	2998	21.38
10	E'	1453	1410	14.41
10	E'	1453	1410	14.42
11	E'	1048	1017	0.62
11	E'	1048	1017	0.62
12	E'	193	187	12.68
12	E'	193	187	12.68
13	E"	3090	2999	0.00
13	E"	3090	2999	0.00
14	E"	1453	1410	0.00
14	E"	1453	1410	0.00
15	E"	1015	985	0.00
15	E"	1015	985	0.00
16	E"	287	279	0.00
16	E"	287	279	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	2.071
C4	0.000	0.000	-2.071
H5	0.000	1.026	2.466
H6	-0.889	-0.513	2.466
H7	0.889	-0.513	2.466
H8	0.000	1.026	-2.466
H9	0.889	-0.513	-2.466
H10	-0.889	-0.513	-2.466

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2143	1.4635	2.6778	2.1230	2.1230	2.1230	3.2397	3.2397	3.2397
C2	1.2143		2.6778	1.4635	3.2397	3.2397	3.2397	2.1230	2.1230	2.1230
C3	1.4635	2.6778		4.1413	1.0997	1.0997	1.0997	4.6509	4.6509	4.6509
C4	2.6778	1.4635	4.1413		4.6509	4.6509	4.6509	1.0997	1.0997	1.0997
H5	2.1230	3.2397	1.0997	4.6509		1.7776	1.7776	4.9313	5.2419	5.2419
H6	2.1230	3.2397	1.0997	4.6509	1.7776		1.7776	5.2419	5.2419	4.9313
H7	2.1230	3.2397	1.0997	4.6509	1.7776	1.7776		5.2419	4.9313	5.2419
H8	3.2397	2.1230	4.6509	1.0997	4.9313	5.2419	5.2419		1.7776	1.7776
H9	3.2397	2.1230	4.6509	1.0997	5.2419	5.2419	4.9313	1.7776		1.7776
H10	3.2397	2.1230	4.6509	1.0997	5.2419	4.9313	5.2419	1.7776	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	111.051
C1	C3	H6	111.051	C1	C3	H7	111.051
C2	C1	C3	180.000	C2	C4	H8	111.051
C2	C4	H9	111.051	C2	C4	H10	111.051
H5	C3	H6	107.846	H5	C3	H7	107.846
H6	C3	H7	107.846	H8	C4	H9	107.846
H8	C4	H10	107.846	H9	C4	H10	107.846

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

using model chemistry: B3LYP/aug-cc-pVDZ

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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