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	hartrees
Energy at 0K	-190.920279
Energy at 298.15K	-190.923574
Counterpoise corrected energy	-190.916287
CP Energy at 298.15K	-190.919012
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	69.134507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3661	58.97
2	A	3664	3518	125.51
3	A	3046	2925	63.85
4	A	2957	2840	71.48
5	A	1819	1747	90.10
6	A	1735	1666	68.19
7	A	1545	1483	13.83
8	A	1282	1231	5.78
9	A	1215	1167	2.64
10	A	614	590	246.46
11	A	327	314	69.36
12	A	237	228	53.32
13	A	202	194	36.51
14	A	186	179	88.31
15	A	155	149	29.12

Atom	x (Å)	y (Å)	z (Å)
H1	1.045	-0.482	-0.134
O2	1.814	0.116	-0.095
O3	-0.943	-0.681	-0.000
H4	2.202	-0.065	0.774
C5	-1.241	0.494	0.013
H6	-0.471	1.285	0.002
H7	-2.299	0.820	0.038

	H1	O2	O3	H4	C5	H6	H7
H1		0.9749	2.0022	1.5281	2.4903	2.3315	3.5929
O2	0.9749		2.8715	0.9685	3.0809	2.5683	4.1756
O3	2.0022	2.8715		3.2964	1.2128	2.0220	2.0240
H4	1.5281	0.9685	3.2964		3.5702	3.0917	4.6460
C5	2.4903	3.0809	1.2128	3.5702		1.1043	1.1074
H6	2.3315	2.5683	2.0220	3.0917	1.1043		1.8872
H7	3.5929	4.1756	2.0240	4.6460	1.1074	1.8872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.689	H1	O3	C5	98.546
O2	H1	O3	147.341	O3	C5	H6	121.458
O3	C5	H7	121.400	H6	C5	H7	117.142

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

using model chemistry: B3LYP/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	-0.812
3	O	-0.346
4	H	0.381
5	C	0.071
6	H	0.161
7	H	0.137

	x	y	z	Total
	-1.556	0.983	1.461	2.350
CHELPG
AIM
ESP

	x	y	z
x	3.613	-0.273	0.200
y	-0.273	3.138	-0.047
z	0.200	-0.047	1.805

<r²>	73.826
(<r²>)^1/2	8.592

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

using model chemistry: B3LYP/6-31G*

States and conformations

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