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	hartrees
Energy at 0K	-19.061504
Energy at 298.15K
HF Energy	-18.701306
Nuclear repulsion energy	30.813251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3495	3318	47.21
2	A₁	3098	2941	22.29
3	A₁	2125	2017	0.83
4	A₁	1446	1373	0.27
5	A₁	939	892	1.77
6	E	3197	3036	13.42
6	E	3197	3036	13.42
7	E	1510	1434	9.13
7	E	1510	1434	9.13
8	E	1069	1015	0.74
8	E	1069	1015	0.74
9	E	646	614	83.63
9	E	646	614	83.63
10	E	315	299	3.41
10	E	315	299	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.279
C2	0.000	0.000	0.213
C3	0.000	0.000	1.472
H4	0.000	0.000	2.545
H5	0.000	1.035	-1.660
H6	0.896	-0.517	-1.660
H7	-0.896	-0.517	-1.660

	C1	C2	C3	H4	H5	H6	H7
C1		1.4911	2.7507	3.8241	1.1030	1.1030	1.1030
C2	1.4911		1.2595	2.3329	2.1397	2.1397	2.1397
C3	2.7507	1.2595		1.0734	3.2989	3.2989	3.2989
H4	3.8241	2.3329	1.0734		4.3312	4.3312	4.3312
H5	1.1030	2.1397	3.2989	4.3312		1.7925	1.7925
H6	1.1030	2.1397	3.2989	4.3312	1.7925		1.7925
H7	1.1030	2.1397	3.2989	4.3312	1.7925	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.244
C2	C1	H6	110.244	C2	C1	H7	110.244
C2	C3	H4	180.000	H5	C1	H6	108.687
H5	C1	H7	108.687	H6	C1	H7	108.687

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)