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	hartrees
Energy at 0K	-19.109881
Energy at 298.15K
HF Energy	-18.728867
Nuclear repulsion energy	31.263295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3480	3316	44.95
2	A₁	3077	2932	21.55
3	A₁	2122	2022	1.09
4	A₁	1448	1380	0.04
5	A₁	935	891	1.97
6	E	3172	3023	10.88
6	E	3172	3023	10.88
7	E	1520	1448	8.65
7	E	1520	1448	8.65
8	E	1061	1011	0.01
8	E	1061	1011	0.01
9	E	524	499	78.03
9	E	524	499	78.03
10	E	305	291	0.02
10	E	305	291	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.267
C3	0.000	0.000	1.493
H4	0.000	0.000	2.561
H5	0.000	1.025	-1.590
H6	0.888	-0.513	-1.590
H7	-0.888	-0.513	-1.590

	C1	C2	C3	H4	H5	H6	H7
C1		1.4756	2.7012	3.7694	1.0941	1.0941	1.0941
C2	1.4756		1.2256	2.2938	2.1217	2.1217	2.1217
C3	2.7012	1.2256		1.0682	3.2491	3.2491	3.2491
H4	3.7694	2.2938	1.0682		4.2760	4.2760	4.2760
H5	1.0941	2.1217	3.2491	4.2760		1.7758	1.7758
H6	1.0941	2.1217	3.2491	4.2760	1.7758		1.7758
H7	1.0941	2.1217	3.2491	4.2760	1.7758	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.431
C2	C1	H6	110.431	C2	C1	H7	110.431
C2	C3	H4	180.000	H5	C1	H6	108.495
H5	C1	H7	108.495	H6	C1	H7	108.495

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)