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	hartrees
Energy at 0K	-116.307943
Energy at 298.15K
HF Energy	-115.870441
Nuclear repulsion energy	58.698828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3569	3569	48.17
2	A₁	3148	3148	16.27
3	A₁	2299	2299	0.93
4	A₁	1479	1479	0.56
5	A₁	968	968	1.36
6	E	3231	3231	10.89
6	E	3231	3231	10.89
7	E	1550	1550	5.59
7	E	1550	1550	5.59
8	E	1092	1092	0.33
8	E	1092	1092	0.33
9	E	601	601	50.33
9	E	601	601	50.33
10	E	312	312	1.79
10	E	312	312	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.220
C3	0.000	0.000	1.426
H4	0.000	0.000	2.486
H5	0.000	1.017	-1.629
H6	0.880	-0.508	-1.629
H7	-0.880	-0.508	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4647	2.6705	3.7307	1.0869	1.0869	1.0869
C2	1.4647		1.2058	2.2659	2.1100	2.1100	2.1100
C3	2.6705	1.2058		1.0602	3.2194	3.2194	3.2194
H4	3.7307	2.2659	1.0602		4.2386	4.2386	4.2386
H5	1.0869	2.1100	3.2194	4.2386		1.7610	1.7610
H6	1.0869	2.1100	3.2194	4.2386	1.7610		1.7610
H7	1.0869	2.1100	3.2194	4.2386	1.7610	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.700
C2	C1	H6	110.700	C2	C1	H7	110.700
C2	C3	H4	180.000	H5	C1	H6	108.215
H5	C1	H7	108.215	H6	C1	H7	108.215

All results from a given calculation for CH₃CCH (propyne)

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

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: MP3=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)