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	hartrees
Energy at 0K	-116.314889
Energy at 298.15K
HF Energy	-115.875560
Nuclear repulsion energy	58.637925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3558	3314	51.70
2	A₁	3142	2927	17.58
3	A₁	2281	2125	3.91
4	A₁	1472	1372	0.15
5	A₁	962	896	1.34
6	E	3225	3005	8.50
6	E	3225	3005	8.50
7	E	1536	1431	7.16
7	E	1536	1431	7.16
8	E	1086	1012	0.00
8	E	1086	1012	0.00
9	E	603	562	67.97
9	E	603	562	67.97
10	E	292	272	3.96
10	E	292	272	3.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.247
C2	0.000	0.000	0.219
C3	0.000	0.000	1.427
H4	0.000	0.000	2.488
H5	0.000	1.018	-1.628
H6	0.882	-0.509	-1.628
H7	-0.882	-0.509	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4660	2.6742	3.7353	1.0870	1.0870	1.0870
C2	1.4660		1.2082	2.2693	2.1093	2.1093	2.1093
C3	2.6742	1.2082		1.0611	3.2208	3.2208	3.2208
H4	3.7353	2.2693	1.0611		4.2407	4.2407	4.2407
H5	1.0870	2.1093	3.2208	4.2407		1.7631	1.7631
H6	1.0870	2.1093	3.2208	4.2407	1.7631		1.7631
H7	1.0870	2.1093	3.2208	4.2407	1.7631	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.545
C2	C1	H6	110.545	C2	C1	H7	110.545
C2	C3	H4	180.000	H5	C1	H6	108.377
H5	C1	H7	108.377	H6	C1	H7	108.377

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)