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	hartrees
Energy at 0K	-152.148017
Energy at 298.15K	-152.148468
HF Energy	-151.686501
Nuclear repulsion energy	57.345179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3630	130.52
2	A'	3503	3359	89.45
3	A'	2198	2108	133.03
4	A'	1254	1202	86.67
5	A'	1053	1009	76.47
6	A'	535	513	51.96
7	A'	315	302	7.29
8	A"	492	472	46.51
9	A"	304	292	14.24

Atom	x (Å)	y (Å)
C1	0.000	0.119
C2	-0.008	1.347
O3	-0.095	-1.204
H4	0.007	2.419
H5	0.799	-1.582

	C1	C2	O3	H4	H5
C1		1.2287	1.3262	2.3006	1.8788
C2	1.2287		2.5530	1.0720	3.0383
O3	1.3262	2.5530		3.6249	0.9698
H4	2.3006	1.0720	3.6249		4.0788
H5	1.8788	3.0383	0.9698	4.0788

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.820		C1	O3	H5	108.831
C2	C1	O3	175.532

All results from a given calculation for HCCOH (ethynol)

using model chemistry: MP2/aug-cc-pVDZ

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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