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	hartrees
Energy at 0K	-152.557424
Energy at 298.15K	-152.558258
Nuclear repulsion energy	58.495595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3675	117.62
2	A'	3508	3365	98.84
3	A'	2308	2213	151.07
4	A'	1263	1211	90.08
5	A'	1108	1063	97.31
6	A'	659	632	49.95
7	A'	413	396	12.48
8	A"	554	532	64.68
9	A"	454	436	4.67

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.091	1.313
O3	-0.175	-1.170
H4	0.178	2.370
H5	0.675	-1.619

	C1	C2	O3	H4	H5
C1		1.1960	1.3023	2.2558	1.8660
C2	1.1960		2.4972	1.0599	2.9895
O3	1.3023	2.4972		3.5568	0.9618
H4	2.2558	1.0599	3.5568		4.0191
H5	1.8660	2.9895	0.9618	4.0191

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.685		C1	O3	H5	110.097
C2	C1	O3	176.648

All results from a given calculation for HCCOH (ethynol)

using model chemistry: mPW1PW91/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.111
2	C	-0.286
3	O	-0.188
4	H	0.134
5	H	0.228

	x	y	z	Total
	1.461	-0.903	0.000	1.717
CHELPG
AIM
ESP

	x	y	z
x	2.558	0.055	0.000
y	0.055	5.730	0.000
z	0.000	0.000	2.416

<r²>	40.335
(<r²>)^1/2	6.351