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	hartrees
Energy at 0K	-28.170401
Energy at 298.15K	-28.171001
HF Energy	-27.738900
Nuclear repulsion energy	30.407566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3582	106.94
2	A'	3496	3331	77.96
3	A'	2193	2089	109.07
4	A'	1281	1221	114.83
5	A'	1049	1000	70.57
6	A'	615	586	61.88
7	A'	329	313	9.30
8	A"	536	511	68.59
9	A"	360	343	5.75

Atom	x (Å)	y (Å)
C1	0.000	0.124
C2	-0.009	1.346
O3	-0.095	-1.207
H4	0.012	2.413
H5	0.808	-1.575

	C1	C2	O3	H4	H5
C1		1.2219	1.3350	2.2891	1.8810
C2	1.2219		2.5549	1.0674	3.0328
O3	1.3350	2.5549		3.6222	0.9750
H4	2.2891	1.0674	3.6222		4.0664
H5	1.8810	3.0328	0.9750	4.0664

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.406		C1	O3	H5	108.022
C2	C1	O3	175.460

All results from a given calculation for HCCOH (ethynol)

using model chemistry: MP2/CEP-121G*

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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