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	hartrees
Energy at 0K	-151.681223
Energy at 298.15K	-151.682312
Nuclear repulsion energy	58.692402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4103	3725	182.48
2	A'	3655	3318	106.82
3	A'	2463	2236	142.63
4	A'	1389	1261	121.98
5	A'	1164	1057	88.31
6	A'	787	715	46.83
7	A'	473	429	14.25
8	A"	687	624	71.70
9	A"	537	488	1.32

Atom	x (Å)	y (Å)
C1	0.000	0.124
C2	0.254	1.286
O3	-0.311	-1.141
H4	0.476	2.324
H5	0.483	-1.662

	C1	C2	O3	H4	H5
C1		1.1891	1.3026	2.2505	1.8504
C2	1.1891		2.4915	1.0615	2.9567
O3	1.3026	2.4915		3.5528	0.9492
H4	2.2505	1.0615	3.5528		3.9859
H5	1.8504	2.9567	0.9492	3.9859

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.712		C1	O3	H5	109.515
C2	C1	O3	178.555

All results from a given calculation for HCCOH (ethynol)

using model chemistry: HF/cc-pVDZ

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	0.056
2	C	-0.066
3	O	-0.231
4	H	0.053
5	H	0.188

	x	y	z	Total
	1.537	-0.859	0.000	1.761
CHELPG
AIM
ESP

	x	y	z
x	1.912	0.486	0.000
y	0.486	5.033	0.000
z	0.000	0.000	1.631

<r²>	0.000
(<r²>)^1/2	0.000