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	hartrees
Energy at 0K	-116.274207
Energy at 298.15K	-116.276523
HF Energy	-115.863289
Nuclear repulsion energy	58.596803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3536	3318	47.51
2	A₁	3110	2918	13.53
3	A₁	2297	2155	0.97
4	A₁	1475	1384	0.00
5	A₁	967	908	1.46
6	E	3188	2991	9.03
6	E	3188	2991	9.03
7	E	1542	1447	7.44
7	E	1542	1447	7.44
8	E	1086	1019	0.70
8	E	1086	1019	0.70
9	E	562	527	56.50
9	E	562	527	56.50
10	E	288	270	0.48
10	E	288	270	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.247
C2	0.000	0.000	0.220
C3	0.000	0.000	1.427
H4	0.000	0.000	2.494
H5	0.000	1.023	-1.632
H6	0.886	-0.512	-1.632
H7	-0.886	-0.512	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4663	2.6737	3.7402	1.0934	1.0934	1.0934
C2	1.4663		1.2073	2.2739	2.1158	2.1158	2.1158
C3	2.6737	1.2073		1.0666	3.2258	3.2258	3.2258
H4	3.7402	2.2739	1.0666		4.2508	4.2508	4.2508
H5	1.0934	2.1158	3.2258	4.2508		1.7722	1.7722
H6	1.0934	2.1158	3.2258	4.2508	1.7722		1.7722
H7	1.0934	2.1158	3.2258	4.2508	1.7722	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.649
C2	C1	H6	110.649	C2	C1	H7	110.649
C2	C3	H4	180.000	H5	C1	H6	108.268
H5	C1	H7	108.268	H6	C1	H7	108.268

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)