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	hartrees
Energy at 0K	-152.539051
Energy at 298.15K	-152.539753
Nuclear repulsion energy	57.996182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3627	79.74
2	A'	3511	3373	86.89
3	A'	2303	2213	109.50
4	A'	1250	1201	97.00
5	A'	1092	1049	88.79
6	A'	630	605	41.62
7	A'	372	358	10.39
8	A"	532	511	42.09
9	A"	406	390	14.77

Atom	x (Å)	y (Å)
C1	0.000	0.123
C2	0.113	1.324
O3	-0.195	-1.178
H4	0.222	2.381
H5	0.659	-1.635

	C1	C2	O3	H4	H5
C1		1.2059	1.3156	2.2690	1.8778
C2	1.2059		2.5205	1.0631	3.0088
O3	1.3156	2.5205		3.5835	0.9690
H4	2.2690	1.0631	3.5835		4.0400
H5	1.8778	3.0088	0.9690	4.0400

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.495		C1	O3	H5	109.626
C2	C1	O3	176.859

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYP/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	0.144
2	C	-0.093
3	O	-0.536
4	H	0.141
5	H	0.345

	x	y	z	Total
	1.589	-0.821	0.000	1.789
CHELPG
AIM
ESP

	x	y	z
x	1.740	0.104	0.000
y	0.104	5.395	0.000
z	0.000	0.000	1.463

<r²>	40.611
(<r²>)^1/2	6.373