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	hartrees
Energy at 0K	-152.085492
Energy at 298.15K	-152.085928
HF Energy	-151.657945
Nuclear repulsion energy	57.576968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3524	109.84
2	A'	3550	3347	80.09
3	A'	2253	2125	85.23
4	A'	1285	1212	113.89
5	A'	1075	1014	73.20
6	A'	561	529	48.04
7	A'	314	296	10.23
8	A"	507	478	32.26
9	A"	284	268	25.15

Atom	x (Å)	y (Å)
C1	0.000	0.129
C2	-0.357	1.291
O3	0.214	-1.187
H4	-0.749	2.278
H5	1.175	-1.307

	C1	C2	O3	H4	H5
C1		1.2157	1.3335	2.2757	1.8561
C2	1.2157		2.5432	1.0618	3.0166
O3	1.3335	2.5432		3.5964	0.9687
H4	2.2757	1.0618	3.5964		4.0691
H5	1.8561	3.0166	0.9687	4.0691

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	175.386		C1	O3	H5	106.380
C2	C1	O3	172.184

All results from a given calculation for HCCOH (ethynol)

using model chemistry: MP2/6-31G*

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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