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	hartrees
Energy at 0K	-152.498080
Energy at 298.15K	-152.498548
Nuclear repulsion energy	57.483306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3585	48.10
2	A'	3437	3411	77.89
3	A'	2223	2206	97.66
4	A'	1219	1210	83.18
5	A'	1046	1037	81.80
6	A'	575	570	39.07
7	A'	320	317	8.00
8	A"	492	488	32.62
9	A"	308	306	17.61

Atom	x (Å)	y (Å)
C1	0.000	0.123
C2	0.002	1.340
O3	-0.105	-1.200
H4	0.034	2.409
H5	0.793	-1.592

	C1	C2	O3	H4	H5
C1		1.2171	1.3275	2.2857	1.8901
C2	1.2171		2.5427	1.0688	3.0376
O3	1.3275	2.5427		3.6114	0.9799
H4	2.2857	1.0688	3.6114		4.0727
H5	1.8901	3.0376	0.9799	4.0727

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.441		C1	O3	H5	109.073
C2	C1	O3	175.572

All results from a given calculation for HCCOH (ethynol)

using model chemistry: BLYP/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	0.150
2	C	-0.083
3	O	-0.505
4	H	0.107
5	H	0.331

	x	y	z	Total
	1.603	-0.774	0.000	1.780
CHELPG
AIM
ESP

	x	y	z
x	1.797	-0.236	0.000
y	-0.236	5.601	0.000
z	0.000	0.000	1.481

<r²>	41.164
(<r²>)^1/2	6.416