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	hartrees
Energy at 0K	-152.567334
Energy at 298.15K	-152.567963
Nuclear repulsion energy	57.824335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3604	73.64
2	A'	3418	3408	87.21
3	A'	2207	2200	129.57
4	A'	1226	1222	79.60
5	A'	1039	1036	89.26
6	A'	598	596	48.76
7	A'	365	364	9.35
8	A"	502	500	54.44
9	A"	375	374	11.76

Atom	x (Å)	y (Å)
C1	0.000	0.124
C2	-0.005	1.332
O3	-0.096	-1.193
H4	0.002	2.396
H5	0.795	-1.592

	C1	C2	O3	H4	H5
C1		1.2073	1.3206	2.2717	1.8916
C2	1.2073		2.5260	1.0645	3.0313
O3	1.3206	2.5260		3.5901	0.9757
H4	2.2717	1.0645	3.5901		4.0663
H5	1.8916	3.0313	0.9757	4.0663

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.356		C1	O3	H5	110.020
C2	C1	O3	175.597

All results from a given calculation for HCCOH (ethynol)

using model chemistry: BLYP/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	0.095
2	C	-0.270
3	O	-0.190
4	H	0.134
5	H	0.230

	x	y	z	Total
	1.484	-0.848	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	2.643	-0.218	0.000
y	-0.218	6.041	0.000
z	0.000	0.000	2.468

<r²>	0.000
(<r²>)^1/2	0.000