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	hartrees
Energy at 0K	-28.380925
Energy at 298.15K	-28.381623
Nuclear repulsion energy	30.583659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3621	76.13
2	A'	3463	3357	81.35
3	A'	2242	2173	130.74
4	A'	1264	1225	110.84
5	A'	1062	1029	80.94
6	A'	647	627	60.80
7	A'	349	338	10.49
8	A"	550	534	76.78
9	A"	408	395	3.73

Atom	x (Å)	y (Å)
C1	0.000	0.125
C2	0.012	1.336
O3	-0.112	-1.197
H4	0.046	2.403
H5	0.777	-1.593

	C1	C2	O3	H4	H5
C1		1.2107	1.3265	2.2785	1.8852
C2	1.2107		2.5355	1.0680	3.0266
O3	1.3265	2.5355		3.6033	0.9731
H4	2.2785	1.0680	3.6033		4.0620
H5	1.8852	3.0266	0.9731	4.0620

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.722		C1	O3	H5	109.165
C2	C1	O3	175.725

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYP/CEP-121G*

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	-0.066
2	C	-0.295
3	O	-0.387
4	H	0.299
5	H	0.449

	x	y	z	Total
	1.711	-0.681	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	2.148	-0.168	0.000
y	-0.168	5.826	0.000
z	0.000	0.000	1.957

<r²>	0.000
(<r²>)^1/2	0.000