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	hartrees
Energy at 0K	-190.920278
Energy at 298.15K	-190.923579
Counterpoise corrected energy	-190.916286
CP Energy at 298.15K	-190.918960
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	69.134151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3652	58.83
2	A	3663	3509	125.23
3	A	3045	2918	63.67
4	A	2957	2833	71.66
5	A	1819	1742	90.00
6	A	1735	1662	68.25
7	A	1545	1480	13.85
8	A	1282	1228	5.77
9	A	1215	1164	2.64
10	A	614	588	246.05
11	A	329	315	70.57
12	A	238	228	53.38
13	A	202	193	37.94
14	A	187	179	86.33
15	A	156	149	28.86

Atom	x (Å)	y (Å)	z (Å)
H1	1.045	-0.482	-0.133
O2	1.814	0.116	-0.095
O3	-0.943	-0.681	-0.000
H4	2.203	-0.065	0.774
C5	-1.241	0.494	0.013
H6	-0.470	1.284	0.003
H7	-2.299	0.821	0.036

	H1	O2	O3	H4	C5	H6	H7
H1		0.9748	2.0027	1.5282	2.4904	2.3311	3.5931
O2	0.9748		2.8718	0.9685	3.0805	2.5673	4.1751
O3	2.0027	2.8718		3.2977	1.2128	2.0219	2.0240
H4	1.5282	0.9685	3.2977		3.5706	3.0909	4.6466
C5	2.4904	3.0805	1.2128	3.5706		1.1043	1.1074
H6	2.3311	2.5673	2.0219	3.0909	1.1043		1.8872
H7	3.5931	4.1751	2.0240	4.6466	1.1074	1.8872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.696	H1	O3	C5	98.525
O2	H1	O3	147.305	O3	C5	H6	121.455
O3	C5	H7	121.399	H6	C5	H7	117.146

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)

using model chemistry: B3LYPultrafine/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	H	0.408
2	O	-0.811
3	O	-0.346
4	H	0.381
5	C	0.071
6	H	0.161
7	H	0.137

	x	y	z	Total
	-1.550	0.984	1.462	2.348
CHELPG
AIM
ESP

	x	y	z
x	3.613	-0.273	0.201
y	-0.273	3.138	-0.047
z	0.201	-0.047	1.804

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OH2CO (water formaldehyde dimer)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)