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	hartrees
Energy at 0K	-116.272207
Energy at 298.15K
HF Energy	-115.871118
Nuclear repulsion energy	57.968104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3500	3334	56.44
2	A₁	3091	2944	16.68
3	A₁	2146	2044	0.84
4	A₁	1411	1344	0.83
5	A₁	955	910	0.82
6	E	3188	3037	6.03
6	E	3188	3037	6.03
7	E	1481	1411	7.31
7	E	1481	1411	7.31
8	E	1057	1006	0.63
8	E	1057	1006	0.63
9	E	615	585	38.92
9	E	615	585	38.92
10	E	320	305	5.23
10	E	320	305	5.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.256
C2	0.000	0.000	0.214
C3	0.000	0.000	1.445
H4	0.000	0.000	2.520
H5	0.000	1.030	-1.646
H6	0.892	-0.515	-1.646
H7	-0.892	-0.515	-1.646

	C1	C2	C3	H4	H5	H6	H7
C1		1.4696	2.7008	3.7761	1.1017	1.1017	1.1017
C2	1.4696		1.2313	2.3066	2.1262	2.1262	2.1262
C3	2.7008	1.2313		1.0753	3.2584	3.2584	3.2584
H4	3.7761	2.3066	1.0753		4.2921	4.2921	4.2921
H5	1.1017	2.1262	3.2584	4.2921		1.7842	1.7842
H6	1.1017	2.1262	3.2584	4.2921	1.7842		1.7842
H7	1.1017	2.1262	3.2584	4.2921	1.7842	1.7842

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: MP2/cc-pVDZ

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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)