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	hartrees
Energy at 0K	-152.512262
Energy at 298.15K	-152.512811
Nuclear repulsion energy	57.416826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3602	84.69
2	A'	3425	3407	93.18
3	A'	2199	2187	150.38
4	A'	1196	1189	73.26
5	A'	1039	1034	99.37
6	A'	580	577	62.47
7	A'	341	339	9.00
8	A"	493	491	61.37
9	A"	354	353	22.71

Atom	x (Å)	y (Å)
C1	0.000	0.123
C2	-0.003	1.343
O3	-0.098	-1.201
H4	0.011	2.413
H5	0.795	-1.604

	C1	C2	O3	H4	H5
C1		1.2193	1.3278	2.2893	1.9019
C2	1.2193		2.5452	1.0702	3.0533
O3	1.3278	2.5452		3.6152	0.9800
H4	2.2893	1.0702	3.6152		4.0929
H5	1.9019	3.0533	0.9800	4.0929

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.079		C1	O3	H5	110.082
C2	C1	O3	175.603

All results from a given calculation for HCCOH (ethynol)

using model chemistry: BLYP/6-31+G**

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	-0.178
2	C	0.214
3	O	-0.568
4	H	0.164
5	H	0.369

	x	y	z	Total
	1.654	-0.747	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	2.594	-0.161	0.000
y	-0.161	6.451	0.000
z	0.000	0.000	2.539

<r²>	0.000
(<r²>)^1/2	0.000