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	hartrees
Energy at 0K	-116.554132
Energy at 298.15K
HF Energy	-116.395705
Nuclear repulsion energy	58.782890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3534	3534	58.78	33.89	0.23	0.37
2	A₁	3073	3073	15.51	159.83	0.01	0.01
3	A₁	2217	2217	1.70	75.64	0.28	0.43
4	A₁	1431	1431	0.53	16.07	0.50	0.66
5	A₁	951	951	0.59	3.94	0.16	0.28
6	E	3145	3145	7.35	75.58	0.75	0.86
6	E	3145	3145	7.35	75.58	0.75	0.86
7	E	1503	1503	5.99	15.17	0.75	0.86
7	E	1503	1503	5.99	15.17	0.75	0.86
8	E	1068	1068	0.63	0.01	0.75	0.86
8	E	1068	1068	0.63	0.01	0.75	0.86
9	E	612	612	45.58	0.18	0.75	0.86
9	E	612	612	45.58	0.18	0.75	0.86
10	E	333	333	3.42	6.74	0.75	0.86
10	E	333	333	3.42	6.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.217
C3	0.000	0.000	1.422
H4	0.000	0.000	2.482
H5	0.000	1.019	-1.629
H6	0.883	-0.510	-1.629
H7	-0.883	-0.510	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4554	2.6607	3.7203	1.0917	1.0917	1.0917
C2	1.4554		1.2052	2.2649	2.1092	2.1092	2.1092
C3	2.6607	1.2052		1.0597	3.2175	3.2175	3.2175
H4	3.7203	2.2649	1.0597		4.2359	4.2359	4.2359
H5	1.0917	2.1092	3.2175	4.2359		1.7654	1.7654
H6	1.0917	2.1092	3.2175	4.2359	1.7654		1.7654
H7	1.0917	2.1092	3.2175	4.2359	1.7654	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.993
C2	C1	H6	110.993	C2	C1	H7	110.993
C2	C3	H4	180.000	H5	C1	H6	107.908
H5	C1	H7	107.908	H6	C1	H7	107.908

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CCH (propyne)