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	hartrees
Energy at 0K	-190.800885
Energy at 298.15K	-190.803694
Counterpoise corrected energy	-190.800427
CP Energy at 298.15K	-190.803187
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.351891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3764	77.62
2	A	3575	3540	311.82
3	A	2903	2874	71.99
4	A	2832	2804	73.39
5	A	1749	1731	90.88
6	A	1612	1595	71.50
7	A	1478	1464	18.25
8	A	1230	1218	6.71
9	A	1161	1149	6.70
10	A	539	534	84.83
11	A	368	364	105.16
12	A	185	183	30.60
13	A	174	172	0.03
14	A	76	76	38.48
15	A	50	49	126.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.047	-0.373	-0.015
O2	1.849	0.187	-0.033
O3	-0.888	-0.671	-0.008
H4	2.570	-0.405	0.224
C5	-1.357	0.447	0.012
H6	-0.708	1.352	0.044
H7	-2.458	0.613	0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9785	1.9574	1.5422	2.5398	2.4613	3.6412
O2	0.9785		2.8681	0.9677	3.2163	2.8106	4.3282
O3	1.9574	2.8681		3.4758	1.2130	2.0314	2.0287
H4	1.5422	0.9677	3.4758		4.0236	3.7234	5.1352
C5	2.5398	3.2163	1.2130	4.0236		1.1132	1.1141
H6	2.4613	2.8106	2.0314	3.7234	1.1132		1.9002
H7	3.6412	4.3282	2.0287	5.1352	1.1141	1.9002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.823	H1	O3	C5	103.987
O2	H1	O3	153.803	O3	C5	H6	121.622
O3	C5	H7	121.275	H6	C5	H7	117.103

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

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	0.248
2	O	-0.409
3	O	-0.478
4	H	0.148
5	C	0.350
6	H	0.084
7	H	0.057

	x	y	z	Total
	-1.560	0.414	0.465	1.680
CHELPG
AIM
ESP

	x	y	z
x	4.947	-0.373	0.013
y	-0.373	4.281	0.031
z	0.013	0.031	3.103

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

States and conformations

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