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	hartrees
Energy at 0K	-28.360341
Energy at 298.15K	-28.360976
Nuclear repulsion energy	30.255958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3623	89.28
2	A'	3483	3363	106.03
3	A'	2277	2199	130.44
4	A'	1255	1212	101.11
5	A'	1067	1031	92.49
6	A'	668	645	73.61
7	A'	326	315	8.14
8	A"	570	550	88.90
9	A"	357	345	8.15

Atom	x (Å)	y (Å)
C1	0.000	0.116
C2	-0.002	1.359
O3	-0.100	-1.210
H4	0.019	2.431
H5	0.797	-1.597

	C1	C2	O3	H4	H5
C1		1.2430	1.3295	2.3152	1.8893
C2	1.2430		2.5705	1.0723	3.0622
O3	1.3295	2.5705		3.6428	0.9768
H4	2.3152	1.0723	3.6428		4.1026
H5	1.8893	3.0622	0.9768	4.1026

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.723		C1	O3	H5	109.050
C2	C1	O3	175.567

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.343
2	C	-0.256
3	O	-0.250
4	H	0.410
5	H	0.438

	x	y	z	Total
	1.719	-0.698	0.000	1.855
CHELPG
AIM
ESP

	x	y	z
x	2.078	-0.231	0.000
y	-0.231	5.863	0.000
z	0.000	0.000	1.873

<r²>	0.000
(<r²>)^1/2	0.000