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	hartrees
Energy at 0K	-152.531145
Energy at 298.15K	-152.531822
Nuclear repulsion energy	57.957118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3544	73.17
2	A'	3516	3368	80.79
3	A'	2303	2206	106.68
4	A'	1268	1215	104.18
5	A'	1091	1045	81.99
6	A'	627	600	41.81
7	A'	366	351	10.07
8	A"	528	506	41.05
9	A"	398	382	15.73

Atom	x (Å)	y (Å)
C1	0.000	0.123
C2	0.076	1.327
O3	-0.165	-1.183
H4	0.160	2.387
H5	0.703	-1.622

	C1	C2	O3	H4	H5
C1		1.2057	1.3166	2.2697	1.8817
C2	1.2057		2.5210	1.0641	3.0147
O3	1.3166	2.5210		3.5850	0.9725
H4	2.2697	1.0641	3.5850		4.0461
H5	1.8817	3.0147	0.9725	4.0461

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.068		C1	O3	H5	109.663
C2	C1	O3	176.418

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYPultrafine/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	0.135
2	C	-0.147
3	O	-0.606
4	H	0.180
5	H	0.437

	x	y	z	Total
	1.639	-0.756	0.000	1.805
CHELPG
AIM
ESP

	x	y	z
x	1.719	-0.004	0.000
y	-0.004	5.368	0.000
z	0.000	0.000	1.446

<r²>	40.647
(<r²>)^1/2	6.376