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	hartrees
Energy at 0K	-152.368637
Energy at 298.15K	-152.369375
Nuclear repulsion energy	58.135749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3579	93.45
2	A'	3536	3362	84.67
3	A'	2327	2213	116.10
4	A'	1273	1210	108.17
5	A'	1116	1061	84.75
6	A'	638	606	45.80
7	A'	385	366	11.15
8	A"	538	512	45.71
9	A"	424	403	17.18

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.113	1.320
O3	-0.196	-1.174
H4	0.225	2.379
H5	0.659	-1.632

	C1	C2	O3	H4	H5
C1		1.2047	1.3095	2.2693	1.8721
C2	1.2047		2.5132	1.0646	3.0017
O3	1.3095	2.5132		3.5777	0.9690
H4	2.2693	1.0646	3.5777		4.0339
H5	1.8721	3.0017	0.9690	4.0339

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.375		C1	O3	H5	109.595
C2	C1	O3	176.815

All results from a given calculation for HCCOH (ethynol)

using model chemistry: HSEh1PBE/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	0.123
2	C	-0.173
3	O	-0.620
4	H	0.218
5	H	0.452

	x	y	z	Total
	1.635	-0.823	0.000	1.831
CHELPG
AIM
ESP

	x	y	z
x	1.714	0.119	0.000
y	0.119	5.324	0.000
z	0.000	0.000	1.454

<r²>	40.441
(<r²>)^1/2	6.359