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	hartrees
Energy at 0K	-151.627507
Energy at 298.15K	-151.628606
Nuclear repulsion energy	58.143941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4044	3642	152.92
2	A'	3703	3335	95.27
3	A'	2436	2193	114.87
4	A'	1317	1186	155.85
5	A'	1106	996	110.23
6	A'	839	756	73.09
7	A'	468	421	24.53
8	A"	764	688	110.61
9	A"	521	469	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.134
C2	0.133	1.320
O3	-0.204	-1.172
H4	0.251	2.364
H5	0.582	-1.712

	C1	C2	O3	H4	H5
C1		1.1930	1.3223	2.2442	1.9363
C2	1.1930		2.5147	1.0512	3.0653
O3	1.3223	2.5147		3.5657	0.9539
H4	2.2442	1.0512	3.5657		4.0903
H5	1.9363	3.0653	0.9539	4.0903

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.998		C1	O3	H5	115.622
C2	C1	O3	177.537

All results from a given calculation for HCCOH (ethynol)

using model chemistry: HF/SDD

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	0.305
2	C	-0.445
3	O	-0.573
4	H	0.271
5	H	0.442

	x	y	z	Total
	2.067	-0.387	0.000	2.103
CHELPG
AIM
ESP

	x	y	z
x	1.579	0.170	0.000
y	0.170	5.240	0.000
z	0.000	0.000	1.338

<r²>	0.000
(<r²>)^1/2	0.000