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	hartrees
Energy at 0K	-152.577378
Energy at 298.15K	-152.578125
Nuclear repulsion energy	58.262364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3614	67.49
2	A'	3483	3366	79.45
3	A'	2288	2211	130.57
4	A'	1271	1228	116.27
5	A'	1087	1050	89.82
6	A'	624	603	50.94
7	A'	393	380	12.61
8	A"	527	510	50.76
9	A"	434	419	18.59

Atom	x (Å)	y (Å)
C1	0.000	0.123
C2	0.079	1.319
O3	-0.165	-1.175
H4	0.161	2.378
H5	0.688	-1.630

	C1	C2	O3	H4	H5
C1		1.1990	1.3087	2.2612	1.8830
C2	1.1990		2.5065	1.0622	3.0115
O3	1.3087	2.5065		3.5686	0.9666
H4	2.2612	1.0622	3.5686		4.0428
H5	1.8830	3.0115	0.9666	4.0428

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.349		C1	O3	H5	110.808
C2	C1	O3	176.519

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYP/6-311G*

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	0.124
2	C	-0.250
3	O	-0.525
4	H	0.234
5	H	0.417

	x	y	z	Total
	1.701	-0.852	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	1.973	0.010	0.000
y	0.010	5.522	0.000
z	0.000	0.000	1.759

<r²>	0.000
(<r²>)^1/2	0.000