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	hartrees
Energy at 0K	-116.667191
Energy at 298.15K
HF Energy	-116.667191
Nuclear repulsion energy	58.557475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3483	3358	64.18
2	A₁	3038	2929	20.62
3	A₁	2227	2148	9.06
4	A₁	1420	1369	0.04
5	A₁	944	910	0.63
6	E	3104	2992	7.98
6	E	3104	2992	7.98
7	E	1483	1430	8.65
7	E	1483	1430	8.65
8	E	1058	1020	0.63
8	E	1058	1020	0.63
9	E	630	608	67.04
9	E	630	608	67.04
10	E	353	340	9.06
10	E	353	340	9.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.217
C3	0.000	0.000	1.428
H4	0.000	0.000	2.494
H5	0.000	1.023	-1.635
H6	0.886	-0.511	-1.635
H7	-0.886	-0.511	-1.635

	C1	C2	C3	H4	H5	H6	H7
C1		1.4605	2.6706	3.7366	1.0954	1.0954	1.0954
C2	1.4605		1.2102	2.2762	2.1164	2.1164	2.1164
C3	2.6706	1.2102		1.0660	3.2292	3.2292	3.2292
H4	3.7366	2.2762	1.0660		4.2538	4.2538	4.2538
H5	1.0954	2.1164	3.2292	4.2538		1.7715	1.7715
H6	1.0954	2.1164	3.2292	4.2538	1.7715		1.7715
H7	1.0954	2.1164	3.2292	4.2538	1.7715	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.988
C2	C1	H6	110.988	C2	C1	H7	110.988
C2	C3	H4	180.000	H5	C1	H6	107.913
H5	C1	H7	107.913	H6	C1	H7	107.913

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3LYP/6-31+G**

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	-0.959
2	C	0.550
3	C	-0.320
4	H	0.193
5	H	0.179
6	H	0.179
7	H	0.179

	x	y	z	Total
	0.000	0.000	-0.837	0.837
CHELPG
AIM
ESP	0.002	0.000	-0.802	0.802

<r²>	50.419
(<r²>)^1/2	7.101

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CCH (propyne)