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	hartrees
Energy at 0K	-151.124016
Energy at 298.15K	-151.124872
HF Energy	-150.822537
Nuclear repulsion energy	57.035772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3363	51.52
2	A'	3510	3350	67.60
3	A'	2225	2124	54.81
4	A'	1299	1240	114.39
5	A'	1019	972	87.47
6	A'	680	649	54.56
7	A'	434	415	19.41
8	A"	582	556	69.95
9	A"	447	427	7.90

Atom	x (Å)	y (Å)
C1	0.000	0.135
C2	0.300	1.316
O3	-0.348	-1.164
H4	0.532	2.352
H5	0.454	-1.750

	C1	C2	O3	H4	H5
C1		1.2184	1.3454	2.2795	1.9396
C2	1.2184		2.5637	1.0614	3.0705
O3	1.3454	2.5637		3.6247	0.9935
H4	2.2795	1.0614	3.6247		4.1031
H5	1.9396	3.0705	0.9935	4.1031

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.358		C1	O3	H5	111.157
C2	C1	O3	179.258

All results from a given calculation for HCCOH (ethynol)

using model chemistry: MP2/3-21G

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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