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	hartrees
Energy at 0K	-190.888348
Energy at 298.15K	-190.891278
HF Energy	-190.888348
Nuclear repulsion energy	69.153778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3997	3808	108.57
2	A	3784	3605	205.70
3	A	3064	2919	57.84
4	A	2973	2832	58.48
5	A	1842	1755	104.14
6	A	1624	1547	117.99
7	A	1549	1475	23.07
8	A	1290	1229	8.92
9	A	1217	1159	6.19
10	A	515	490	140.70
11	A	359	342	125.23
12	A	182	173	40.11
13	A	173	165	0.06
14	A	123	117	72.94
15	A	78	74	184.87

Atom	x (Å)	y (Å)	z (Å)
H1	1.111	-0.452	-0.082
O2	1.864	0.152	-0.064
O3	-0.960	-0.677	-0.009
H4	2.534	-0.257	0.487
C5	-1.317	0.476	0.019
H6	-0.589	1.308	0.024
H7	-2.390	0.746	0.041

	H1	O2	O3	H4	C5	H6	H7
H1		0.9657	2.0842	1.5453	2.6016	2.4494	3.7024
O2	0.9657		2.9434	0.9595	3.1985	2.7128	4.2962
O3	2.0842	2.9434		3.5540	1.2079	2.0198	2.0184
H4	1.5453	0.9595	3.5540		3.9485	3.5240	5.0451
C5	2.6016	3.1985	1.2079	3.9485		1.1055	1.1064
H6	2.4494	2.7128	2.0198	3.5240	1.1055		1.8867
H7	3.7024	4.2962	2.0184	5.0451	1.1064	1.8867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.773	H1	O3	C5	101.053
O2	H1	O3	147.290	O3	C5	H6	121.576
O3	C5	H7	121.351	H6	C5	H7	117.073

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.383
2	O	-0.773
3	O	-0.350
4	H	0.371
5	C	0.072
6	H	0.161
7	H	0.134

	x	y	z	Total
	-1.012	0.479	0.000	1.120
CHELPG
AIM
ESP

	x	y	z
x	3.981	-0.347	0.000
y	-0.347	3.759	0.000
z	0.000	0.000	2.308

<r²>	74.679
(<r²>)^1/2	8.642

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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