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	hartrees
Energy at 0K	-151.714692
Energy at 298.15K	-151.715287
Nuclear repulsion energy	58.062971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3623	90.37
2	A'	3441	3377	103.00
3	A'	2282	2240	114.53
4	A'	1182	1160	62.28
5	A'	1115	1094	127.33
6	A'	577	566	46.17
7	A'	361	355	11.02
8	A"	495	486	33.87
9	A"	372	365	25.76

Atom	x (Å)	y (Å)
C1	0.000	0.115
C2	0.080	1.325
O3	-0.168	-1.176
H4	0.166	2.394
H5	0.698	-1.629

	C1	C2	O3	H4	H5
C1		1.2134	1.3011	2.2860	1.8780
C2	1.2134		2.5133	1.0726	3.0182
O3	1.3011	2.5133		3.5858	0.9773
H4	2.2860	1.0726	3.5858		4.0582
H5	1.8780	3.0182	0.9773	4.0582

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.118		C1	O3	H5	110.213
C2	C1	O3	176.353

All results from a given calculation for HCCOH (ethynol)

using model chemistry: LSDA/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	0.105
2	C	-0.130
3	O	-0.506
4	H	0.164
5	H	0.367

	x	y	z	Total
	1.626	-1.008	0.000	1.913
CHELPG
AIM
ESP

	x	y	z
x	1.751	0.009	0.000
y	0.009	5.560	0.000
z	0.000	0.000	1.482

<r²>	0.000
(<r²>)^1/2	0.000