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	hartrees
Energy at 0K	-190.705007
Energy at 298.15K	-190.708329
HF Energy	-190.705007
Nuclear repulsion energy	69.538120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3885	3692	66.73
2	A	3718	3534	143.89
3	A	3074	2921	60.72
4	A	2983	2835	67.29
5	A	1852	1760	93.87
6	A	1745	1658	72.69
7	A	1545	1468	12.64
8	A	1285	1221	5.72
9	A	1221	1161	3.50
10	A	624	593	251.69
11	A	333	317	74.16
12	A	241	229	53.74
13	A	208	197	34.76
14	A	184	175	93.40
15	A	157	149	32.80

Atom	x (Å)	y (Å)	z (Å)
H1	1.028	-0.480	-0.133
O2	1.795	0.116	-0.094
O3	-0.937	-0.680	-0.001
H4	2.194	-0.079	0.762
C5	-1.226	0.494	0.014
H6	-0.448	1.278	0.003
H7	-2.282	0.826	0.039

	H1	O2	O3	H4	C5	H6	H7
H1		0.9719	1.9797	1.5237	2.4604	2.3004	3.5626
O2	0.9719		2.8466	0.9645	3.0462	2.5282	4.1398
O3	1.9797	2.8466		3.2784	1.2088	2.0177	2.0192
H4	1.5237	0.9645	3.2784		3.5479	3.0663	4.6234
C5	2.4604	3.0462	1.2088	3.5479		1.1043	1.1068
H6	2.3004	2.5282	2.0177	3.0663	1.1043		1.8883
H7	3.5626	4.1398	2.0192	4.6234	1.1068	1.8883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.794	H1	O3	C5	98.084
O2	H1	O3	147.334	O3	C5	H6	121.384
O3	C5	H7	121.320	H6	C5	H7	117.297

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

using model chemistry: PBE1PBE/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	0.423
2	O	-0.840
3	O	-0.353
4	H	0.396
5	C	0.035
6	H	0.181
7	H	0.157

	x	y	z	Total
	-1.519	0.984	1.472	2.333
CHELPG
AIM
ESP

	x	y	z
x	3.553	-0.269	0.188
y	-0.269	3.127	-0.047
z	0.188	-0.047	1.779

<r²>	72.686
(<r²>)^1/2	8.526

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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