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	hartrees
Energy at 0K	-152.380722
Energy at 298.15K	-152.381326
HF Energy	-152.237814
Nuclear repulsion energy	57.844859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3544	89.57
2	A'	3539	3360	79.27
3	A'	2280	2164	98.06
4	A'	1281	1216	109.62
5	A'	1085	1030	76.45
6	A'	606	575	44.10
7	A'	349	331	9.73
8	A"	520	494	37.26
9	A"	362	343	20.15

Atom	x (Å)	y (Å)
C1	0.000	0.123
C2	0.093	1.329
O3	-0.179	-1.184
H4	0.191	2.387
H5	0.685	-1.627

	C1	C2	O3	H4	H5
C1		1.2094	1.3196	2.2720	1.8793
C2	1.2094		2.5279	1.0627	3.0144
O3	1.3196	2.5279		3.5905	0.9715
H4	2.2720	1.0627	3.5905		4.0443
H5	1.8793	3.0144	0.9715	4.0443

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.164		C1	O3	H5	109.288
C2	C1	O3	176.607

All results from a given calculation for HCCOH (ethynol)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.145
2	C	-0.173
3	O	-0.652
4	H	0.223
5	H	0.458

	x	y	z
x	1.706	0.052	0.000
y	0.052	5.273	0.000
z	0.000	0.000	1.435

<r²>	40.826
(<r²>)^1/2	6.390