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	hartrees
Energy at 0K	-116.422543
Energy at 298.15K	-116.417705
HF Energy	-115.861922
Nuclear repulsion energy	58.918776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3651	3651	54.30
2	A₁	3199	3199	21.39
3	A₁	2415	2415	1.24
4	A₁	1550	1550	1.42
5	A₁	983	983	3.16
6	E	3272	3272	16.88
6	E	3272	3272	16.88
7	E	1617	1617	5.66
7	E	1617	1617	5.66
8	E	1159	1159	0.30
8	E	1159	1159	0.30
9	E	769	769	48.23
9	E	769	769	48.23
10	E	386	386	7.75
10	E	386	386	7.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.227
C3	0.000	0.000	1.417
H4	0.000	0.000	2.476
H5	0.000	1.017	-1.626
H6	0.881	-0.508	-1.626
H7	-0.881	-0.508	-1.626

	C1	C2	C3	H4	H5	H6	H7
C1		1.4696	2.6594	3.7186	1.0868	1.0868	1.0868
C2	1.4696		1.1898	2.2490	2.1135	2.1135	2.1135
C3	2.6594	1.1898		1.0592	3.2080	3.2080	3.2080
H4	3.7186	2.2490	1.0592		4.2259	4.2259	4.2259
H5	1.0868	2.1135	3.2080	4.2259		1.7615	1.7615
H6	1.0868	2.1135	3.2080	4.2259	1.7615		1.7615
H7	1.0868	2.1135	3.2080	4.2259	1.7615	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.642
C2	C1	H6	110.642	C2	C1	H7	110.642
C2	C3	H4	180.000	H5	C1	H6	108.276
H5	C1	H7	108.276	H6	C1	H7	108.276

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for CH₃CCH (propyne)