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	hartrees
Energy at 0K	-115.336046
Energy at 298.15K
HF Energy	-115.336046
Nuclear repulsion energy	58.653325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3420	3358	69.94
2	A₁	2976	2922	6.10
3	A₁	2226	2186	3.50
4	A₁	1408	1382	7.22
5	A₁	959	941	0.21
6	E	3045	2990	2.46
6	E	3045	2990	2.46
7	E	1482	1455	12.89
7	E	1482	1455	12.89
8	E	1054	1035	10.97
8	E	1054	1035	10.97
9	E	665	653	55.34
9	E	665	653	55.34
10	E	343	337	10.61
10	E	343	337	10.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.232
C2	0.000	0.000	0.211
C3	0.000	0.000	1.422
H4	0.000	0.000	2.494
H5	0.000	1.031	-1.632
H6	0.893	-0.516	-1.632
H7	-0.893	-0.516	-1.632

	C1	C2	C3	H4	H5	H6	H7
C1		1.4436	2.6542	3.7262	1.1061	1.1061	1.1061
C2	1.4436		1.2105	2.2825	2.1123	2.1123	2.1123
C3	2.6542	1.2105		1.0720	3.2234	3.2234	3.2234
H4	3.7262	2.2825	1.0720		4.2529	4.2529	4.2529
H5	1.1061	2.1123	3.2234	4.2529		1.7863	1.7863
H6	1.1061	2.1123	3.2234	4.2529	1.7863		1.7863
H7	1.1061	2.1123	3.2234	4.2529	1.7863	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.187
C2	C1	H6	111.187	C2	C1	H7	111.187
C2	C3	H4	180.000	H5	C1	H6	107.702
H5	C1	H7	107.702	H6	C1	H7	107.702

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.775
2	C	0.125
3	C	-0.380
4	H	0.252
5	H	0.259
6	H	0.259
7	H	0.259

	x	y	z	Total
	0.000	0.000	-0.819	0.819
CHELPG
AIM
ESP

<r²>	49.737
(<r²>)^1/2	7.052

All results from a given calculation for CH3CCH (propyne)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)