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	hartrees
Energy at 0K	-152.371171
Energy at 298.15K	-152.371800
Nuclear repulsion energy	57.559928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3595	79.92
2	A'	3444	3424	92.42
3	A'	2235	2222	117.36
4	A'	1224	1217	73.49
5	A'	1070	1064	84.30
6	A'	602	599	39.80
7	A'	360	358	9.85
8	A"	510	507	40.88
9	A"	372	370	13.80

Atom	x (Å)	y (Å)
C1	0.000	0.117
C2	0.087	1.336
O3	-0.176	-1.189
H4	0.174	2.409
H5	0.708	-1.615

	C1	C2	O3	H4	H5
C1		1.2220	1.3183	2.2984	1.8716
C2	1.2220		2.5390	1.0765	3.0159
O3	1.3183	2.5390		3.6153	0.9808
H4	2.2984	1.0765	3.6153		4.0597
H5	1.8716	3.0159	0.9808	4.0597

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.512		C1	O3	H5	108.087
C2	C1	O3	176.443

All results from a given calculation for HCCOH (ethynol)

using model chemistry: PBEPBE/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	-0.006
2	C	-0.043
3	O	-0.120
4	H	-0.007
5	H	0.176

	x	y	z	Total
	1.481	-1.055	0.000	1.819
CHELPG
AIM
ESP

	x	y	z
x	1.953	0.030	0.000
y	0.030	5.743	0.000
z	0.000	0.000	1.701

<r²>	41.179
(<r²>)^1/2	6.417