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	hartrees
Energy at 0K	-151.129071
Energy at 298.15K	-151.129918
HF Energy	-150.822576
Nuclear repulsion energy	57.043026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3340	50.51
2	A'	3511	3328	68.82
3	A'	2226	2110	54.94
4	A'	1298	1231	114.34
5	A'	1019	966	87.80
6	A'	678	643	54.58
7	A'	434	411	19.37
8	A"	581	551	69.59
9	A"	446	423	8.25

Atom	x (Å)	y (Å)
C1	0.000	0.135
C2	0.301	1.316
O3	-0.349	-1.164
H4	0.533	2.352
H5	0.453	-1.750

	C1	C2	O3	H4	H5
C1		1.2182	1.3452	2.2793	1.9396
C2	1.2182		2.5634	1.0614	3.0703
O3	1.3452	2.5634		3.6243	0.9934
H4	2.2793	1.0614	3.6243		4.1029
H5	1.9396	3.0703	0.9934	4.1029

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.355		C1	O3	H5	111.177
C2	C1	O3	179.263

All results from a given calculation for HCCOH (ethynol)

using model chemistry: MP2=FULL/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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