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	hartrees
Energy at 0K	-116.401223
Energy at 298.15K
HF Energy	-115.905567
Nuclear repulsion energy	58.686433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3510	3326	48.91
2	A₁	3077	2916	18.62
3	A₁	2233	2116	2.20
4	A₁	1452	1375	0.29
5	A₁	945	895	1.26
6	E	3152	2986	10.65
6	E	3152	2986	10.65
7	E	1509	1429	7.27
7	E	1509	1429	7.27
8	E	1074	1017	0.06
8	E	1074	1017	0.06
9	E	561	531	56.13
9	E	561	531	56.13
10	E	198	187	1.03
10	E	198	187	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.245
C2	0.000	0.000	0.220
C3	0.000	0.000	1.424
H4	0.000	0.000	2.486
H5	0.000	1.020	-1.628
H6	0.884	-0.510	-1.628
H7	-0.884	-0.510	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4646	2.6691	3.7306	1.0900	1.0900	1.0900
C2	1.4646		1.2045	2.2660	2.1110	2.1110	2.1110
C3	2.6691	1.2045		1.0615	3.2185	3.2185	3.2185
H4	3.7306	2.2660	1.0615		4.2386	4.2386	4.2386
H5	1.0900	2.1110	3.2185	4.2386		1.7674	1.7674
H6	1.0900	2.1110	3.2185	4.2386	1.7674		1.7674
H7	1.0900	2.1110	3.2185	4.2386	1.7674	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.590
C2	C1	H6	110.590	C2	C1	H7	110.590
C2	C3	H4	180.000	H5	C1	H6	108.329
H5	C1	H7	108.329	H6	C1	H7	108.329

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CCSD=FULL/TZVP

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: CCSD=FULL/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)