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	hartrees
Energy at 0K	-114.647688
Energy at 298.15K
HF Energy	-114.441104
Nuclear repulsion energy	57.648102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3738	3323	88.85
2	A₁	3370	2996	1.85
3	A₁	2295	2040	7.33
4	A₁	1606	1428	4.21
5	A₁	989	879	2.70
6	E	3541	3148	0.06
6	E	3541	3148	0.06
7	E	1709	1520	2.70
7	E	1709	1520	2.70
8	E	1185	1054	1.58
8	E	1185	1054	1.58
9	E	750	666	12.97
9	E	750	666	12.97
10	E	345	306	1.84
10	E	345	306	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.272
C2	0.000	0.000	0.230
C3	0.000	0.000	1.450
H4	0.000	0.000	2.530
H5	0.000	1.034	-1.661
H6	0.896	-0.517	-1.661
H7	-0.896	-0.517	-1.661

	C1	C2	C3	H4	H5	H6	H7
C1		1.5020	2.7219	3.8016	1.1054	1.1054	1.1054
C2	1.5020		1.2200	2.2996	2.1560	2.1560	2.1560
C3	2.7219	1.2200		1.0796	3.2791	3.2791	3.2791
H4	3.8016	2.2996	1.0796		4.3171	4.3171	4.3171
H5	1.1054	2.1560	3.2791	4.3171		1.7916	1.7916
H6	1.1054	2.1560	3.2791	4.3171	1.7916		1.7916
H7	1.1054	2.1560	3.2791	4.3171	1.7916	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.645
C2	C1	H6	110.645	C2	C1	H7	110.645
C2	C3	H4	180.000	H5	C1	H6	108.272
H5	C1	H7	108.272	H6	C1	H7	108.272

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

All results from a given calculation for CH₃CCH (propyne)