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	hartrees
Energy at 0K	-151.534449
Energy at 298.15K	-151.535562
HF Energy	-151.534449
Nuclear repulsion energy	57.771267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3412	72.12
2	A'	3515	3386	67.36
3	A'	2336	2250	79.53
4	A'	1275	1228	102.83
5	A'	1078	1039	118.77
6	A'	816	786	52.44
7	A'	491	473	27.67
8	A"	730	703	87.23
9	A"	540	520	1.76

Atom	x (Å)	y (Å)
C1	0.000	0.131
C2	0.255	1.306
O3	-0.311	-1.154
H4	0.465	2.346
H5	0.492	-1.737

	C1	C2	O3	H4	H5
C1		1.2032	1.3218	2.2631	1.9311
C2	1.2032		2.5248	1.0599	3.0523
O3	1.3218	2.5248		3.5844	0.9923
H4	2.2631	1.0599	3.5844		4.0823
H5	1.9311	3.0523	0.9923	4.0823

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.128		C1	O3	H5	112.348
C2	C1	O3	178.641

All results from a given calculation for HCCOH (ethynol)

using model chemistry: HSEh1PBE/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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