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	hartrees
Energy at 0K	-115.144741
Energy at 298.15K
HF Energy	-115.144741
Nuclear repulsion energy	57.659731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3587	3319	111.87
2	A₁	3188	2950	1.20
3	A₁	2323	2149	4.21
4	A₁	1516	1403	1.46
5	A₁	945	874	1.95
6	E	3335	3086	0.02
6	E	3335	3086	0.02
7	E	1611	1491	5.34
7	E	1611	1491	5.34
8	E	1112	1029	3.54
8	E	1112	1029	3.54
9	E	682	631	19.77
9	E	682	631	19.77
10	E	328	304	2.47
10	E	328	304	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.268
C2	0.000	0.000	0.231
C3	0.000	0.000	1.446
H4	0.000	0.000	2.533
H5	0.000	1.040	-1.663
H6	0.901	-0.520	-1.663
H7	-0.901	-0.520	-1.663

	C1	C2	C3	H4	H5	H6	H7
C1		1.4989	2.7146	3.8008	1.1126	1.1126	1.1126
C2	1.4989		1.2157	2.3019	2.1604	2.1604	2.1604
C3	2.7146	1.2157		1.0862	3.2785	3.2785	3.2785
H4	3.8008	2.3019	1.0862		4.3223	4.3223	4.3223
H5	1.1126	2.1604	3.2785	4.3223		1.8019	1.8019
H6	1.1126	2.1604	3.2785	4.3223	1.8019		1.8019
H7	1.1126	2.1604	3.2785	4.3223	1.8019	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.766
C2	C1	H6	110.766	C2	C1	H7	110.766
C2	C3	H4	180.000	H5	C1	H6	108.146
H5	C1	H7	108.146	H6	C1	H7	108.146

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: BLYP/STO-3G

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	-0.220
2	C	-0.043
3	C	-0.140
4	H	0.109
5	H	0.098
6	H	0.098
7	H	0.098

	x	y	z	Total
	0.000	0.000	-0.585	0.585
CHELPG
AIM
ESP

<r²>	50.598
(<r²>)^1/2	7.113

All results from a given calculation for CH3CCH (propyne)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for CH₃CCH (propyne)