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	hartrees
Energy at 0K	-152.491265
Energy at 298.15K	-152.492030
Nuclear repulsion energy	58.344327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3665	101.14
2	A'	3521	3385	93.71
3	A'	2316	2227	117.14
4	A'	1252	1204	86.45
5	A'	1105	1062	89.28
6	A'	629	605	48.36
7	A'	407	392	9.72
8	A"	533	512	42.05
9	A"	428	412	21.84

Atom	x (Å)	y (Å)
C1	0.000	0.120
C2	0.088	1.317
O3	-0.173	-1.173
H4	0.174	2.376
H5	0.683	-1.617

	C1	C2	O3	H4	H5
C1		1.2004	1.3050	2.2619	1.8664
C2	1.2004		2.5042	1.0616	2.9938
O3	1.3050	2.5042		3.5656	0.9640
H4	2.2619	1.0616	3.5656		4.0246
H5	1.8664	2.9938	0.9640	4.0246

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.570		C1	O3	H5	109.773
C2	C1	O3	176.583

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.229
2	C	-0.368
3	O	-0.422
4	H	0.217
5	H	0.344

	x	y	z	Total
	1.475	-0.864	0.000	1.710
CHELPG
AIM
ESP

	x	y	z
x	2.118	0.032	0.000
y	0.032	5.412	0.000
z	0.000	0.000	1.926

<r²>	40.189
(<r²>)^1/2	6.339