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	hartrees
Energy at 0K	-115.489071
Energy at 298.15K
HF Energy	-115.224224
Nuclear repulsion energy	58.392800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3517	3276	41.64
2	A₁	3101	2888	10.72
3	A₁	2276	2120	0.08
4	A₁	1514	1410	0.91
5	A₁	916	853	3.09
6	E	3159	2943	10.83
6	E	3159	2943	10.83
7	E	1594	1485	7.50
7	E	1594	1485	7.50
8	E	1133	1055	2.07
8	E	1133	1055	2.07
9	E	689	641	52.68
9	E	689	641	52.68
10	E	316	294	7.72
10	E	316	294	7.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.254
C2	0.000	0.000	0.225
C3	0.000	0.000	1.432
H4	0.000	0.000	2.494
H5	0.000	1.025	-1.638
H6	0.888	-0.512	-1.638
H7	-0.888	-0.512	-1.638

	C1	C2	C3	H4	H5	H6	H7
C1		1.4795	2.6857	3.7481	1.0943	1.0943	1.0943
C2	1.4795		1.2063	2.2686	2.1262	2.1262	2.1262
C3	2.6857	1.2063		1.0624	3.2358	3.2358	3.2358
H4	3.7481	2.2686	1.0624		4.2568	4.2568	4.2568
H5	1.0943	2.1262	3.2358	4.2568		1.7752	1.7752
H6	1.0943	2.1262	3.2358	4.2568	1.7752		1.7752
H7	1.0943	2.1262	3.2358	4.2568	1.7752	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.513
C2	C1	H6	110.513	C2	C1	H7	110.513
C2	C3	H4	180.000	H5	C1	H6	108.409
H5	C1	H7	108.409	H6	C1	H7	108.409

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

All results from a given calculation for CH₃CCH (propyne)