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	hartrees
Energy at 0K	-151.636711
Energy at 298.15K	-151.637806
Nuclear repulsion energy	57.690246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3392	72.14
2	A'	3498	3363	60.44
3	A'	2320	2230	78.29
4	A'	1270	1220	101.65
5	A'	1069	1027	116.24
6	A'	806	775	52.16
7	A'	486	467	27.52
8	A"	717	689	87.12
9	A"	535	514	1.93

Atom	x (Å)	y (Å)
C1	0.000	0.131
C2	0.249	1.310
O3	-0.306	-1.157
H4	0.450	2.351
H5	0.502	-1.735

	C1	C2	O3	H4	H5
C1		1.2048	1.3240	2.2653	1.9325
C2	1.2048		2.5286	1.0606	3.0554
O3	1.3240	2.5286		3.5888	0.9936
H4	2.2653	1.0606	3.5888		4.0865
H5	1.9325	3.0554	0.9936	4.0865

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.004		C1	O3	H5	112.212
C2	C1	O3	178.573

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3PW91/3-21G

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	0.075
2	C	-0.084
3	O	-0.658
4	H	0.271
5	H	0.395

	x	y	z	Total
	1.756	-1.061	0.000	2.051
CHELPG
AIM
ESP

	x	y	z
x	1.384	0.456	0.000
y	0.456	5.171	0.000
z	0.000	0.000	0.947

<r²>	41.030
(<r²>)^1/2	6.405