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	hartrees
Energy at 0K	-151.138622
Energy at 298.15K	-151.139512
HF Energy	-150.822841
Nuclear repulsion energy	57.016082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3376	25.96
2	A'	3467	3361	62.87
3	A'	2257	2187	43.61
4	A'	1313	1273	114.10
5	A'	1007	976	77.32
6	A'	708	686	48.55
7	A'	435	421	18.22
8	A"	606	587	72.64
9	A"	457	443	4.79

Atom	x (Å)	y (Å)
C1	0.000	0.139
C2	0.318	1.310
O3	-0.364	-1.161
H4	0.572	2.345
H5	0.435	-1.752

	C1	C2	O3	H4	H5
C1		1.2135	1.3503	2.2788	1.9404
C2	1.2135		2.5638	1.0655	3.0643
O3	1.3503	2.5638		3.6290	0.9941
H4	2.2788	1.0655	3.6290		4.0992
H5	1.9404	3.0643	0.9941	4.0992

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.581		C1	O3	H5	110.804
C2	C1	O3	179.538

All results from a given calculation for HCCOH (ethynol)

using model chemistry: QCISD/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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