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	hartrees
Energy at 0K	-116.381136
Energy at 298.15K
HF Energy	-115.879628
Nuclear repulsion energy	58.931865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3571	3571	60.19
2	A₁	3130	3130	10.30
3	A₁	2297	2297	1.51
4	A₁	1455	1455	0.05
5	A₁	966	966	0.71
6	E	3210	3210	4.67
6	E	3210	3210	4.67
7	E	1533	1533	6.66
7	E	1533	1533	6.66
8	E	1085	1085	0.61
8	E	1085	1085	0.61
9	E	638	638	45.23
9	E	638	638	45.23
10	E	341	341	4.46
10	E	341	341	4.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.219
C3	0.000	0.000	1.418
H4	0.000	0.000	2.476
H5	0.000	1.017	-1.624
H6	0.881	-0.509	-1.624
H7	-0.881	-0.509	-1.624

	C1	C2	C3	H4	H5	H6	H7
C1		1.4573	2.6555	3.7141	1.0881	1.0881	1.0881
C2	1.4573		1.1982	2.2568	2.1052	2.1052	2.1052
C3	2.6555	1.1982		1.0586	3.2069	3.2069	3.2069
H4	3.7141	2.2568	1.0586		4.2242	4.2242	4.2242
H5	1.0881	2.1052	3.2069	4.2242		1.7623	1.7623
H6	1.0881	2.1052	3.2069	4.2242	1.7623		1.7623
H7	1.0881	2.1052	3.2069	4.2242	1.7623	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.759
C2	C1	H6	110.759	C2	C1	H7	110.759
C2	C3	H4	180.000	H5	C1	H6	108.153
H5	C1	H7	108.153	H6	C1	H7	108.153

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)