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	hartrees
Energy at 0K	-152.531144
Energy at 298.15K	-152.531821
Nuclear repulsion energy	57.956975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3554	73.23
2	A'	3516	3376	80.77
3	A'	2303	2212	106.72
4	A'	1268	1217	103.90
5	A'	1091	1048	82.19
6	A'	627	602	41.80
7	A'	366	352	10.17
8	A"	528	507	40.79
9	A"	398	383	15.91

Atom	x (Å)	y (Å)
C1	0.000	0.123
C2	0.081	1.326
O3	-0.169	-1.182
H4	0.170	2.387
H5	0.697	-1.625

	C1	C2	O3	H4	H5
C1		1.2057	1.3166	2.2697	1.8817
C2	1.2057		2.5211	1.0641	3.0144
O3	1.3166	2.5211		3.5851	0.9725
H4	2.2697	1.0641	3.5851		4.0457
H5	1.8817	3.0144	0.9725	4.0457

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.064		C1	O3	H5	109.668
C2	C1	O3	176.476

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYP/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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