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	hartrees
Energy at 0K	-152.117558
Energy at 298.15K	-152.118172
HF Energy	-151.667564
Nuclear repulsion energy	57.720020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3613	105.66
2	A'	3574	3340	80.42
3	A'	2260	2112	90.23
4	A'	1267	1184	103.18
5	A'	1080	1009	77.07
6	A'	592	554	44.84
7	A'	359	335	10.48
8	A"	525	491	35.05
9	A"	360	336	20.81

Atom	x (Å)	y (Å)
C1	0.000	0.123
C2	0.171	1.326
O3	-0.244	-1.178
H4	0.321	2.374
H5	0.599	-1.649

	C1	C2	O3	H4	H5
C1		1.2149	1.3234	2.2740	1.8712
C2	1.2149		2.5378	1.0590	3.0060
O3	1.3234	2.5378		3.5966	0.9660
H4	2.2740	1.0590	3.5966		4.0333
H5	1.8712	3.0060	0.9660	4.0333

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.966		C1	O3	H5	108.623
C2	C1	O3	177.500

All results from a given calculation for HCCOH (ethynol)

using model chemistry: MP2=FULL/6-31G**

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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