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	hartrees
Energy at 0K	-152.564186
Energy at 298.15K	-152.564837
Nuclear repulsion energy	57.942018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3652	110.02
2	A'	3493	3390	102.49
3	A'	2280	2213	156.16
4	A'	1250	1213	88.63
5	A'	1081	1049	87.09
6	A'	595	578	52.15
7	A'	357	346	9.39
8	A"	510	495	57.76
9	A"	393	382	11.14

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	-0.022	1.330
O3	-0.081	-1.190
H4	-0.022	2.398
H5	0.805	-1.582

	C1	C2	O3	H4	H5
C1		1.2096	1.3138	2.2774	1.8831
C2	1.2096		2.5213	1.0679	3.0271
O3	1.3138	2.5213		3.5890	0.9682
H4	2.2774	1.0679	3.5890		4.0648
H5	1.8831	3.0271	0.9682	4.0648

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.930		C1	O3	H5	110.304
C2	C1	O3	175.405

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.223
2	C	0.944
3	O	-0.306
4	H	-0.551
5	H	0.136

	x	y	z	Total
	1.497	-0.679	0.000	1.644
CHELPG
AIM
ESP

	x	y	z
x	3.313	-0.218	-0.000
y	-0.218	6.289	-0.000
z	-0.000	-0.000	3.230

<r²>	0.000
(<r²>)^1/2	0.000