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	hartrees
Energy at 0K	-18.704478
Energy at 298.15K
HF Energy	-18.704478
Nuclear repulsion energy	31.230202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3666	3292	59.32
2	A₁	3241	2910	35.90
3	A₁	2402	2157	2.28
4	A₁	1543	1386	4.30
5	A₁	973	874	4.29
6	E	3320	2981	27.81
6	E	3320	2981	27.81
7	E	1610	1446	7.28
7	E	1610	1446	7.28
8	E	1147	1030	0.00
8	E	1147	1030	0.00
9	E	799	718	70.41
9	E	799	718	70.41
10	E	371	333	9.70
10	E	371	333	9.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.217
C2	0.000	0.000	0.274
C3	0.000	0.000	1.498
H4	0.000	0.000	2.559
H5	0.000	1.023	-1.591
H6	0.886	-0.511	-1.591
H7	-0.886	-0.511	-1.591

	C1	C2	C3	H4	H5	H6	H7
C1		1.4909	2.7152	3.7761	1.0891	1.0891	1.0891
C2	1.4909		1.2243	2.2852	2.1270	2.1270	2.1270
C3	2.7152	1.2243		1.0609	3.2542	3.2542	3.2542
H4	3.7761	2.2852	1.0609		4.2743	4.2743	4.2743
H5	1.0891	2.1270	3.2542	4.2743		1.7716	1.7716
H6	1.0891	2.1270	3.2542	4.2743	1.7716		1.7716
H7	1.0891	2.1270	3.2542	4.2743	1.7716	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.088
C2	C1	H6	110.088	C2	C1	H7	110.088
C2	C3	H4	180.000	H5	C1	H6	108.847
H5	C1	H7	108.847	H6	C1	H7	108.847

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HF/CEP-31G*

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	0.084
2	C	-0.625
3	C	-0.211
4	H	0.367
5	H	0.128
6	H	0.128
7	H	0.128

	x	y	z	Total
	0.000	0.000	-0.834	0.834
CHELPG
AIM
ESP

<r²>	43.566
(<r²>)^1/2	6.600

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)