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	hartrees
Energy at 0K	-190.805107
Energy at 298.15K	-190.807925
Counterpoise corrected energy	-190.805003
CP Energy at 298.15K	-190.807818
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.305217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3750	75.58
2	A	3542	3519	323.51
3	A	2898	2879	72.81
4	A	2830	2811	75.19
5	A	1740	1729	90.67
6	A	1608	1597	72.67
7	A	1476	1466	19.14
8	A	1227	1219	6.70
9	A	1159	1151	6.86
10	A	528	525	71.65
11	A	368	366	101.76
12	A	182	180	31.10
13	A	170	169	0.05
14	A	76	76	39.89
15	A	59	59	117.93

Atom	x (Å)	y (Å)	z (Å)
H1	1.046	-0.372	-0.011
O2	1.849	0.190	-0.027
O3	-0.884	-0.671	-0.007
H4	2.578	-0.414	0.180
C5	-1.360	0.446	0.010
H6	-0.718	1.354	0.037
H7	-2.463	0.604	-0.001

	H1	O2	O3	H4	C5	H6	H7
H1		0.9799	1.9532	1.5444	2.5418	2.4684	3.6425
O2	0.9799		2.8654	0.9690	3.2197	2.8190	4.3319
O3	1.9532	2.8654		3.4766	1.2147	2.0328	2.0299
H4	1.5444	0.9690	3.4766		4.0348	3.7427	5.1461
C5	2.5418	3.2197	1.2147	4.0348		1.1131	1.1140
H6	2.4684	2.8190	2.0328	3.7427	1.1131		1.9002
H7	3.6425	4.3319	2.0299	5.1461	1.1140	1.9002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.825	H1	O3	C5	104.282
O2	H1	O3	153.819	O3	C5	H6	121.625
O3	C5	H7	121.254	H6	C5	H7	117.120

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.244
2	O	-0.395
3	O	-0.395
4	H	0.152
5	C	-0.305
6	H	0.344
7	H	0.356

	x	y	z	Total
	-1.574	0.422	0.368	1.671
CHELPG
AIM
ESP

	x	y	z
x	5.185	-0.385	0.019
y	-0.385	4.560	0.021
z	0.019	0.021	3.380

<r²>	77.867
(<r²>)^1/2	8.824

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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