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	hartrees
Energy at 0K	-152.604828
Energy at 298.15K	-152.605626
HF Energy	-152.604828
Nuclear repulsion energy	58.325436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3640	105.89
2	A'	3489	3373	95.77
3	A'	2283	2207	142.81
4	A'	1257	1215	89.96
5	A'	1084	1048	95.45
6	A'	650	628	49.24
7	A'	402	388	11.86
8	A"	546	528	63.90
9	A"	441	426	4.45

Atom	x (Å)	y (Å)
C1	0.000	0.123
C2	0.064	1.319
O3	-0.152	-1.176
H4	0.128	2.376
H5	0.707	-1.616

	C1	C2	O3	H4	H5
C1		1.1969	1.3087	2.2561	1.8778
C2	1.1969		2.5043	1.0592	3.0044
O3	1.3087	2.5043		3.5633	0.9655
H4	2.2561	1.0592	3.5633		4.0339
H5	1.8778	3.0044	0.9655	4.0339

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.598		C1	O3	H5	110.416
C2	C1	O3	176.377

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.101
2	C	-0.285
3	O	-0.203
4	H	0.153
5	H	0.235

	x	y	z	Total
	1.478	-0.859	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	2.568	-0.022	0.000
y	-0.022	5.801	0.007
z	0.000	0.007	2.420

<r²>	40.619
(<r²>)^1/2	6.373