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	hartrees
Energy at 0K	-115.512332
Energy at 298.15K
HF Energy	-115.223725
Nuclear repulsion energy	58.254987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3491	3491	39.46
2	A₁	3075	3075	10.62
3	A₁	2257	2257	0.11
4	A₁	1497	1497	0.80
5	A₁	907	907	2.65
6	E	3133	3133	10.85
6	E	3133	3133	10.85
7	E	1581	1581	7.32
7	E	1581	1581	7.32
8	E	1117	1117	1.86
8	E	1117	1117	1.86
9	E	635	635	54.40
9	E	635	635	54.40
10	E	284	284	5.08
10	E	284	284	5.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.257
C2	0.000	0.000	0.226
C3	0.000	0.000	1.435
H4	0.000	0.000	2.500
H5	0.000	1.027	-1.641
H6	0.890	-0.514	-1.641
H7	-0.890	-0.514	-1.641

	C1	C2	C3	H4	H5	H6	H7
C1		1.4827	2.6925	3.7567	1.0965	1.0965	1.0965
C2	1.4827		1.2098	2.2740	2.1305	2.1305	2.1305
C3	2.6925	1.2098		1.0642	3.2433	3.2433	3.2433
H4	3.7567	2.2740	1.0642		4.2661	4.2661	4.2661
H5	1.0965	2.1305	3.2433	4.2661		1.7790	1.7790
H6	1.0965	2.1305	3.2433	4.2661	1.7790		1.7790
H7	1.0965	2.1305	3.2433	4.2661	1.7790	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.495
C2	C1	H6	110.495	C2	C1	H7	110.495
C2	C3	H4	180.000	H5	C1	H6	108.429
H5	C1	H7	108.429	H6	C1	H7	108.429

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)