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	hartrees
Energy at 0K	-152.352351
Energy at 298.15K	-152.352827
HF Energy	-152.352351
Nuclear repulsion energy	57.595505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3524	56.47
2	A'	3448	3391	78.63
3	A'	2240	2204	103.12
4	A'	1231	1211	90.75
5	A'	1072	1054	79.50
6	A'	571	561	43.81
7	A'	330	324	8.39
8	A"	492	484	33.09
9	A"	310	305	23.14

Atom	x (Å)	y (Å)
C1	0.000	0.120
C2	-0.013	1.338
O3	-0.093	-1.197
H4	0.008	2.409
H5	0.810	-1.582

	C1	C2	O3	H4	H5
C1		1.2179	1.3203	2.2892	1.8848
C2	1.2179		2.5361	1.0716	3.0334
O3	1.3203	2.5361		3.6077	0.9812
H4	2.2892	1.0716	3.6077		4.0708
H5	1.8848	3.0334	0.9812	4.0708

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.276		C1	O3	H5	109.068
C2	C1	O3	175.375

All results from a given calculation for HCCOH (ethynol)

using model chemistry: PBEPBEultrafine/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	0.128
2	C	-0.165
3	O	-0.578
4	H	0.183
5	H	0.432

	x	y	z	Total
	1.657	-0.790	0.000	1.836
CHELPG
AIM
ESP

	x	y	z
x	1.779	-0.264	-0.000
y	-0.264	5.551	0.006
z	-0.000	0.006	1.476

<r²>	41.006
(<r²>)^1/2	6.404