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	hartrees
Energy at 0K	-152.096280
Energy at 298.15K	-152.096867
HF Energy	-151.659189
Nuclear repulsion energy	57.726673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3563	90.22
2	A'	3526	3338	70.82
3	A'	2321	2197	80.69
4	A'	1312	1241	115.37
5	A'	1083	1025	73.26
6	A'	599	567	46.89
7	A'	342	324	10.14
8	A"	528	499	36.75
9	A"	351	332	23.02

Atom	x (Å)	y (Å)
C1	0.000	0.127
C2	0.166	1.323
O3	-0.240	-1.178
H4	0.321	2.378
H5	0.608	-1.654

	C1	C2	O3	H4	H5
C1		1.2066	1.3275	2.2728	1.8820
C2	1.2066		2.5335	1.0662	3.0089
O3	1.3275	2.5335		3.5996	0.9724
H4	2.2728	1.0662	3.5996		4.0414
H5	1.8820	3.0089	0.9724	4.0414

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.545		C1	O3	H5	108.849
C2	C1	O3	177.465

All results from a given calculation for HCCOH (ethynol)

using model chemistry: CCD/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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