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	hartrees
Energy at 0K	-152.469852
Energy at 298.15K	-152.470556
Nuclear repulsion energy	58.049816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3579	87.91
2	A'	3523	3370	81.94
3	A'	2311	2211	114.05
4	A'	1267	1212	106.56
5	A'	1106	1058	84.42
6	A'	629	602	46.09
7	A'	376	360	10.76
8	A"	530	507	43.93
9	A"	410	392	18.61

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.100	1.323
O3	-0.184	-1.178
H4	0.202	2.383
H5	0.675	-1.628

	C1	C2	O3	H4	H5
C1		1.2063	1.3119	2.2712	1.8752
C2	1.2063		2.5171	1.0650	3.0072
O3	1.3119	2.5171		3.5819	0.9704
H4	2.2712	1.0650	3.5819		4.0395
H5	1.8752	3.0072	0.9704	4.0395

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.237		C1	O3	H5	109.590
C2	C1	O3	176.661

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3PW91/6-31G*

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	0.125
2	C	-0.171
3	O	-0.620
4	H	0.216
5	H	0.450

	x	y	z	Total
	1.643	-0.808	0.000	1.831
CHELPG
AIM
ESP

	x	y	z
x	1.716	0.080	0.000
y	0.080	5.357	0.000
z	0.000	0.000	1.456

<r²>	40.514
(<r²>)^1/2	6.365