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	hartrees
Energy at 0K	-116.469276
Energy at 298.15K
HF Energy	-115.912481
Nuclear repulsion energy	58.910094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3526	3526	57.15
2	A₁	3094	3094	12.36
3	A₁	2274	2274	5.08
4	A₁	1440	1440	0.03
5	A₁	957	957	0.64
6	E	3168	3168	5.27
6	E	3168	3168	5.27
7	E	1509	1509	8.11
7	E	1509	1509	8.11
8	E	1078	1078	0.14
8	E	1078	1078	0.14
9	E	709	709	47.16
9	E	709	709	47.16
10	E	358	358	10.34
10	E	358	358	10.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.241
C2	0.000	0.000	0.220
C3	0.000	0.000	1.419
H4	0.000	0.000	2.476
H5	0.000	1.016	-1.622
H6	0.880	-0.508	-1.622
H7	-0.880	-0.508	-1.622

	C1	C2	C3	H4	H5	H6	H7
C1		1.4610	2.6596	3.7170	1.0856	1.0856	1.0856
C2	1.4610		1.1986	2.2561	2.1040	2.1040	2.1040
C3	2.6596	1.1986		1.0574	3.2062	3.2062	3.2062
H4	3.7170	2.2561	1.0574		4.2224	4.2224	4.2224
H5	1.0856	2.1040	3.2062	4.2224		1.7605	1.7605
H6	1.0856	2.1040	3.2062	4.2224	1.7605		1.7605
H7	1.0856	2.1040	3.2062	4.2224	1.7605	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.557
C2	C1	H6	110.557	C2	C1	H7	110.557
C2	C3	H4	180.000	H5	C1	H6	108.364
H5	C1	H7	108.364	H6	C1	H7	108.364

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP3=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CCH (propyne)