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	hartrees
Energy at 0K	-152.607779
Energy at 298.15K	-152.608572
Nuclear repulsion energy	58.319475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3641	111.65
2	A'	3486	3372	99.62
3	A'	2277	2203	161.04
4	A'	1250	1209	84.07
5	A'	1083	1048	98.87
6	A'	650	629	48.20
7	A'	398	385	12.60
8	A"	548	530	64.98
9	A"	438	424	1.97

Atom	x (Å)	y (Å)
C1	0.000	0.124
C2	0.043	1.320
O3	-0.135	-1.178
H4	0.091	2.378
H5	0.728	-1.611

	C1	C2	O3	H4	H5
C1		1.1968	1.3087	2.2562	1.8814
C2	1.1968		2.5042	1.0594	3.0098
O3	1.3087	2.5042		3.5634	0.9654
H4	2.2562	1.0594	3.5634		4.0396
H5	1.8814	3.0098	0.9654	4.0396

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.429		C1	O3	H5	110.735
C2	C1	O3	176.148

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYP/aug-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	0.651
2	C	-0.995
3	O	-0.373
4	H	0.501
5	H	0.217

	x	y	z	Total
	1.457	-0.767	0.000	1.647
CHELPG
AIM
ESP

	x	y	z
x	3.397	-0.065	0.000
y	-0.065	6.208	-0.000
z	0.000	-0.000	3.326

<r²>	40.782
(<r²>)^1/2	6.386