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	hartrees
Energy at 0K	-190.911172
Energy at 298.15K	-190.913974
HF Energy	-190.911172
Nuclear repulsion energy	67.917783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3756	67.29
2	A	3624	3572	196.94
3	A	2914	2872	96.48
4	A	2843	2802	82.46
5	A	1751	1726	100.50
6	A	1616	1593	55.15
7	A	1506	1485	16.52
8	A	1249	1231	5.44
9	A	1182	1165	4.16
10	A	532	524	169.85
11	A	324	320	101.77
12	A	178	175	28.53
13	A	164	162	8.53
14	A	86	85	38.51
15	A	72	71	133.06

Atom	x (Å)	y (Å)	z (Å)
H1	1.092	-0.393	-0.074
O2	1.889	0.165	-0.069
O3	-0.919	-0.670	-0.013
H4	2.502	-0.293	0.518
C5	-1.365	0.456	0.022
H6	-0.704	1.347	0.053
H7	-2.461	0.644	0.023

	H1	O2	O3	H4	C5	H6	H7
H1		0.9729	2.0311	1.5328	2.6017	2.5034	3.7027
O2	0.9729		2.9304	0.9647	3.2689	2.8522	4.3776
O3	2.0311	2.9304		3.4829	1.2119	2.0295	2.0268
H4	1.5328	0.9647	3.4829		3.9709	3.6311	5.0755
C5	2.6017	3.2689	1.2119	3.9709		1.1100	1.1118
H6	2.5034	2.8522	2.0295	3.6311	1.1100		1.8926
H7	3.7027	4.3776	2.0268	5.0755	1.1118	1.8926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.577	H1	O3	C5	103.803
O2	H1	O3	152.804	O3	C5	H6	121.802
O3	C5	H7	121.378	H6	C5	H7	116.820

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

using model chemistry: B97D3/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	0.262
2	O	-0.544
3	O	-0.279
4	H	0.259
5	C	0.105
6	H	0.106
7	H	0.090

	x	y	z	Total
	-1.600	0.510	1.101	2.008
CHELPG
AIM
ESP

	x	y	z
x	4.261	-0.462	0.134
y	-0.462	3.783	-0.023
z	0.134	-0.023	2.161

<r²>	79.464
(<r²>)^1/2	8.914

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

using model chemistry: B97D3/TZVP

States and conformations

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