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	hartrees
Energy at 0K	-149.876095
Energy at 298.15K	-149.876721
HF Energy	-149.684645
Nuclear repulsion energy	56.251038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3438	13.57
2	A'	3752	3335	119.65
3	A'	2359	2097	8.03
4	A'	1493	1327	32.66
5	A'	1035	920	14.59
6	A'	710	631	14.66
7	A'	376	335	6.85
8	A"	653	581	17.74
9	A"	379	337	0.84

Atom	x (Å)	y (Å)
C1	0.000	0.141
C2	-0.025	1.360
O3	-0.088	-1.240
H4	-0.038	2.437
H5	0.889	-1.522

	C1	C2	O3	H4	H5
C1		1.2186	1.3846	2.2959	1.8867
C2	1.2186		2.6009	1.0774	3.0237
O3	1.3846	2.6009		3.6778	1.0171
H4	2.2959	1.0774	3.6778		4.0667
H5	1.8867	3.0237	1.0171	4.0667

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.544		C1	O3	H5	102.467
C2	C1	O3	175.200

All results from a given calculation for HCCOH (ethynol)

using model chemistry: MP2=FULL/STO-3G

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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