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	hartrees
Energy at 0K	-152.313143
Energy at 298.15K	-152.313887
HF Energy	-151.727159
Nuclear repulsion energy	58.186462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3643	137.46
2	A'	3539	3360	92.80
3	A'	2249	2135	126.47
4	A'	1263	1199	88.42
5	A'	1084	1029	84.64
6	A'	611	580	48.57
7	A'	391	371	10.04
8	A"	544	516	52.52
9	A"	418	397	7.77

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.094	1.322
O3	-0.178	-1.178
H4	0.183	2.372
H5	0.682	-1.609

	C1	C2	O3	H4	H5
C1		1.2053	1.3108	2.2588	1.8598
C2	1.2053		2.5150	1.0536	2.9902
O3	1.3108	2.5150		3.5683	0.9630
H4	2.2588	1.0536	3.5683		4.0127
H5	1.8598	2.9902	0.9630	4.0127

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.602		C1	O3	H5	108.799
C2	C1	O3	176.635

All results from a given calculation for HCCOH (ethynol)

using model chemistry: MP2=FULL/cc-pVTZ

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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