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	hartrees
Energy at 0K	-18.905065
Energy at 298.15K
HF Energy	-18.654967
Nuclear repulsion energy	30.462300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3458	3342	29.70
2	A₁	3044	2942	35.03
3	A₁	2063	1994	0.27
4	A₁	1468	1418	0.07
5	A₁	910	879	3.39
6	E	3144	3038	31.21
6	E	3144	3038	31.21
7	E	1513	1462	10.08
7	E	1513	1462	10.08
8	E	1079	1043	0.91
8	E	1079	1043	0.91
9	E	645	623	93.66
9	E	645	623	93.66
10	E	237	229	2.75
10	E	237	229	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.297
C2	0.000	0.000	0.217
C3	0.000	0.000	1.495
H4	0.000	0.000	2.570
H5	0.000	1.039	-1.686
H6	0.900	-0.520	-1.686
H7	-0.900	-0.520	-1.686

	C1	C2	C3	H4	H5	H6	H7
C1		1.5142	2.7918	3.8673	1.1093	1.1093	1.1093
C2	1.5142		1.2777	2.3531	2.1678	2.1678	2.1678
C3	2.7918	1.2777		1.0755	3.3456	3.3456	3.3456
H4	3.8673	2.3531	1.0755		4.3806	4.3806	4.3806
H5	1.1093	2.1678	3.3456	4.3806		1.7999	1.7999
H6	1.1093	2.1678	3.3456	4.3806	1.7999		1.7999
H7	1.1093	2.1678	3.3456	4.3806	1.7999	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.490
C2	C1	H6	110.490	C2	C1	H7	110.490
C2	C3	H4	180.000	H5	C1	H6	108.434
H5	C1	H7	108.434	H6	C1	H7	108.434

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/CEP-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 CH3CCH (propyne)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for CH₃CCH (propyne)