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	hartrees
Energy at 0K	-152.423094
Energy at 298.15K	-152.423739
Nuclear repulsion energy	57.933408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3630	84.44
2	A'	3421	3397	91.49
3	A'	2222	2207	136.64
4	A'	1219	1210	76.44
5	A'	1062	1055	92.90
6	A'	595	591	49.71
7	A'	373	371	9.72
8	A"	504	500	52.14
9	A"	380	378	14.27

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.007	1.330
O3	-0.106	-1.189
H4	0.027	2.397
H5	0.782	-1.589

	C1	C2	O3	H4	H5
C1		1.2091	1.3136	2.2766	1.8802
C2	1.2091		2.5208	1.0676	3.0201
O3	1.3136	2.5208		3.5882	0.9744
H4	2.2766	1.0676	3.5882		4.0570
H5	1.8802	3.0201	0.9744	4.0570

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.188		C1	O3	H5	109.638
C2	C1	O3	175.677

All results from a given calculation for HCCOH (ethynol)

using model chemistry: PBEPBE/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	0.084
2	C	-0.286
3	O	-0.170
4	H	0.142
5	H	0.231

	x	y	z	Total
	1.480	-0.917	0.000	1.741
CHELPG
AIM
ESP

	x	y	z
x	2.637	-0.177	0.000
y	-0.177	6.019	0.000
z	0.000	0.000	2.474

<r²>	40.999
(<r²>)^1/2	6.403