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	hartrees
Energy at 0K	-191.017907
Energy at 298.15K	-191.020727
HF Energy	-191.017907
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.608924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3876	3742	82.18
2	A	3697	3569	201.34
3	A	3002	2898	73.84
4	A	2921	2820	63.27
5	A	1801	1739	103.43
6	A	1625	1569	80.20
7	A	1538	1485	20.65
8	A	1279	1235	7.50
9	A	1216	1174	4.36
10	A	514	497	148.88
11	A	359	347	126.25
12	A	189	182	29.47
13	A	176	170	1.40
14	A	81	78	47.10
15	A	51	49	158.98

Atom	x (Å)	y (Å)	z (Å)
H1	1.095	-0.445	-0.068
O2	1.852	0.157	-0.070
O3	-0.928	-0.672	-0.009
H4	2.500	-0.244	0.515
C5	-1.326	0.466	0.020
H6	-0.629	1.319	0.045
H7	-2.406	0.696	0.023

	H1	O2	O3	H4	C5	H6	H7
H1		0.9675	2.0361	1.5348	2.5880	2.4691	3.6829
O2	0.9675		2.9015	0.9601	3.1944	2.7421	4.2928
O3	2.0361	2.9015		3.4940	1.2052	2.0138	2.0137
H4	1.5348	0.9601	3.4940		3.9224	3.5285	5.0188
C5	2.5880	3.1944	1.2052	3.9224		1.1024	1.1039
H6	2.4691	2.7421	2.0138	3.5285	1.1024		1.8831
H7	3.6829	4.2928	2.0137	5.0188	1.1039	1.8831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.531	H1	O3	C5	102.942
O2	H1	O3	147.871	O3	C5	H6	121.478
O3	C5	H7	121.334	H6	C5	H7	117.187

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

using model chemistry: B3LYP/TZVP

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	0.271
2	O	-0.555
3	O	-0.306
4	H	0.262
5	C	0.117
6	H	0.114
7	H	0.097

	x	y	z	Total
	-1.341	0.399	0.615	1.529
CHELPG
AIM
ESP

	x	y	z
x	4.103	-0.466	0.089
y	-0.466	3.705	-0.013
z	0.089	-0.013	2.043

<r²>	77.286
(<r²>)^1/2	8.791

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

using model chemistry: B3LYP/TZVP

States and conformations

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