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	hartrees
Energy at 0K	-152.121136
Energy at 298.15K	-152.121701
HF Energy	-151.668028
Nuclear repulsion energy	57.719348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3657	87.95
2	A'	3549	3341	71.22
3	A'	2296	2162	84.19
4	A'	1292	1216	105.77
5	A'	1077	1014	72.94
6	A'	599	564	42.62
7	A'	336	316	9.69
8	A"	522	492	32.85
9	A"	335	315	24.63

Atom	x (Å)	y (Å)
C1	0.000	0.127
C2	0.195	1.321
O3	-0.264	-1.175
H4	0.368	2.368
H5	0.571	-1.657

	C1	C2	O3	H4	H5
C1		1.2102	1.3279	2.2715	1.8732
C2	1.2102		2.5376	1.0613	3.0020
O3	1.3279	2.5376		3.5988	0.9645
H4	2.2715	1.0613	3.5988		4.0306
H5	1.8732	3.0020	0.9645	4.0306

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.927		C1	O3	H5	108.565
C2	C1	O3	177.826

All results from a given calculation for HCCOH (ethynol)

using model chemistry: QCISD/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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