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	hartrees
Energy at 0K	-151.670732
Energy at 298.15K	-151.671811
Nuclear repulsion energy	58.817870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4148	3744	158.86
2	A'	3664	3307	96.28
3	A'	2479	2238	128.37
4	A'	1367	1234	138.76
5	A'	1171	1057	87.47
6	A'	794	716	50.51
7	A'	467	422	14.71
8	A"	698	630	75.06
9	A"	533	481	2.48

Atom	x (Å)	y (Å)
C1	0.000	0.127
C2	0.243	1.285
O3	-0.300	-1.141
H4	0.456	2.318
H5	0.485	-1.667

	C1	C2	O3	H4	H5
C1		1.1835	1.3032	2.2380	1.8588
C2	1.1835		2.4865	1.0545	2.9624
O3	1.3032	2.4865		3.5409	0.9457
H4	2.2380	1.0545	3.5409		3.9854
H5	1.8588	2.9624	0.9457	3.9854

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.777		C1	O3	H5	110.484
C2	C1	O3	178.548

All results from a given calculation for HCCOH (ethynol)

using model chemistry: HF/6-31G**

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	0.149
2	C	-0.141
3	O	-0.613
4	H	0.229
5	H	0.376

	x	y	z	Total
	1.643	-0.744	0.000	1.804
CHELPG
AIM
ESP

	x	y	z
x	1.724	0.470	0.000
y	0.470	4.918	0.000
z	0.000	0.000	1.432

<r²>	39.915
(<r²>)^1/2	6.318