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	hartrees
Energy at 0K	-155.454857
Energy at 298.15K	-155.458777
HF Energy	-154.907148
Nuclear repulsion energy	99.394143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3066	2920	0.00
2	A₁'	2378	2265	0.00
3	A₁'	1468	1398	0.00
4	A₁'	732	697	0.00
5	A₁"	13	12	0.00
6	A₂"	3066	2920	53.41
7	A₂"	1463	1393	4.48
8	A₂"	1191	1134	2.48
9	E'	3139	2989	30.11
9	E'	3139	2989	30.11
10	E'	1534	1461	11.35
10	E'	1534	1461	11.35
11	E'	1089	1037	1.93
11	E'	1089	1037	1.93
12	E'	197	188	8.90
12	E'	197	188	8.90
13	E"	3139	2989	0.00
13	E"	3139	2989	0.00
14	E"	1534	1461	0.00
14	E"	1534	1461	0.00
15	E"	1052	1002	0.00
15	E"	1052	1002	0.00
16	E"	237	226	0.00
16	E"	237	226	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	2.078
C4	0.000	0.000	-2.078
H5	0.000	1.024	2.469
H6	-0.887	-0.512	2.469
H7	0.887	-0.512	2.469
H8	0.000	1.024	-2.469
H9	0.887	-0.512	-2.469
H10	-0.887	-0.512	-2.469

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2140	1.4705	2.6845	2.1251	2.1251	2.1251	3.2420	3.2420	3.2420
C2	1.2140		2.6845	1.4705	3.2420	3.2420	3.2420	2.1251	2.1251	2.1251
C3	1.4705	2.6845		4.1551	1.0967	1.0967	1.0967	4.6604	4.6604	4.6604
C4	2.6845	1.4705	4.1551		4.6604	4.6604	4.6604	1.0967	1.0967	1.0967
H5	2.1251	3.2420	1.0967	4.6604		1.7744	1.7744	4.9378	5.2470	5.2470
H6	2.1251	3.2420	1.0967	4.6604	1.7744		1.7744	5.2470	5.2470	4.9378
H7	2.1251	3.2420	1.0967	4.6604	1.7744	1.7744		5.2470	4.9378	5.2470
H8	3.2420	2.1251	4.6604	1.0967	4.9378	5.2470	5.2470		1.7744	1.7744
H9	3.2420	2.1251	4.6604	1.0967	5.2470	5.2470	4.9378	1.7744		1.7744
H10	3.2420	2.1251	4.6604	1.0967	5.2470	4.9378	5.2470	1.7744	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.908
C1	C3	H6	110.908	C1	C3	H7	110.908
C2	C1	C3	180.000	C2	C4	H8	110.908
C2	C4	H9	110.908	C2	C4	H10	110.908
H5	C3	H6	107.997	H5	C3	H7	107.997
H6	C3	H7	107.997	H8	C4	H9	107.997
H8	C4	H10	107.997	H9	C4	H10	107.997

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

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

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