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	hartrees
Energy at 0K	-152.511719
Energy at 298.15K	-152.512481
Nuclear repulsion energy	58.348259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3632	75.78
2	A'	3490	3360	80.77
3	A'	2297	2211	138.69
4	A'	1268	1220	117.83
5	A'	1102	1061	91.24
6	A'	627	603	52.59
7	A'	399	384	13.04
8	A"	530	510	51.63
9	A"	439	423	20.66

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.092	1.317
O3	-0.176	-1.171
H4	0.182	2.377
H5	0.672	-1.631

	C1	C2	O3	H4	H5
C1		1.2000	1.3039	2.2633	1.8762
C2	1.2000		2.5029	1.0632	3.0046
O3	1.3039	2.5029		3.5659	0.9647
H4	2.2633	1.0632	3.5659		4.0374
H5	1.8762	3.0046	0.9647	4.0374

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.557		C1	O3	H5	110.702
C2	C1	O3	176.652

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3PW91/6-311G*

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	0.133
2	C	-0.257
3	O	-0.540
4	H	0.241
5	H	0.423

	x	y	z	Total
	1.698	-0.896	0.000	1.920
CHELPG
AIM
ESP

	x	y	z
x	1.969	0.057	0.000
y	0.057	5.511	0.000
z	0.000	0.000	1.763

<r²>	0.000
(<r²>)^1/2	0.000