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	hartrees
Energy at 0K	-115.833975
Energy at 298.15K
HF Energy	-115.833975
Nuclear repulsion energy	58.745058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3681	3313	56.90
2	A₁	3215	2893	35.48
3	A₁	2367	2130	3.10
4	A₁	1581	1423	1.35
5	A₁	987	888	5.98
6	E	3304	2973	27.20
6	E	3304	2973	27.20
7	E	1638	1474	14.26
7	E	1638	1474	14.26
8	E	1186	1067	0.83
8	E	1186	1067	0.83
9	E	834	751	76.38
9	E	834	751	76.38
10	E	401	361	18.60
10	E	401	361	18.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.224
C3	0.000	0.000	1.426
H4	0.000	0.000	2.479
H5	0.000	1.014	-1.629
H6	0.878	-0.507	-1.629
H7	-0.878	-0.507	-1.629

	C1	C2	C3	H4	H5	H6	H7
C1		1.4716	2.6735	3.7266	1.0827	1.0827	1.0827
C2	1.4716		1.2019	2.2551	2.1114	2.1114	2.1114
C3	2.6735	1.2019		1.0532	3.2179	3.2179	3.2179
H4	3.7266	2.2551	1.0532		4.2305	4.2305	4.2305
H5	1.0827	2.1114	3.2179	4.2305		1.7555	1.7555
H6	1.0827	2.1114	3.2179	4.2305	1.7555		1.7555
H7	1.0827	2.1114	3.2179	4.2305	1.7555	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.587
C2	C1	H6	110.587	C2	C1	H7	110.587
C2	C3	H4	180.000	H5	C1	H6	108.333
H5	C1	H7	108.333	H6	C1	H7	108.333

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: HF/LANL2DZ

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	-0.595
2	C	0.116
3	C	-0.412
4	H	0.257
5	H	0.211
6	H	0.211
7	H	0.211

	x	y	z	Total
	0.000	0.000	-0.808	0.808
CHELPG
AIM
ESP

<r²>	50.248
(<r²>)^1/2	7.089

All results from a given calculation for CH3CCH (propyne)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)