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	hartrees
Energy at 0K	-190.701776
Energy at 298.15K	-190.705159
Counterpoise corrected energy	-190.697173
CP Energy at 298.15K	-190.700031
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	69.065198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3655	44.84
2	A	3528	3478	145.46
3	A	2945	2902	64.53
4	A	2862	2821	89.32
5	A	1761	1736	77.46
6	A	1703	1679	60.36
7	A	1491	1470	13.24
8	A	1240	1222	3.00
9	A	1169	1152	3.76
10	A	640	631	241.09
11	A	339	334	58.54
12	A	247	244	63.03
13	A	210	207	95.94
14	A	204	201	12.89
15	A	166	164	24.95

Atom	x (Å)	y (Å)	z (Å)
H1	1.022	-0.497	-0.131
O2	1.802	0.105	-0.099
O3	-0.947	-0.687	0.003
H4	2.130	-0.018	0.813
C5	-1.217	0.505	0.010
H6	-0.415	1.280	-0.008
H7	-2.276	0.862	0.035

	H1	O2	O3	H4	C5	H6	H7
H1		0.9852	1.9830	1.5323	2.4570	2.2886	3.5711
O2	0.9852		2.8622	0.9767	3.0465	2.5102	4.1493
O3	1.9830	2.8622		3.2515	1.2223	2.0377	2.0414
H4	1.5323	0.9767	3.2515		3.4813	2.9724	4.5599
C5	2.4570	3.0465	1.2223	3.4813		1.1152	1.1181
H6	2.2886	2.5102	2.0377	2.9724	1.1152		1.9078
H7	3.5711	4.1493	2.0414	4.5599	1.1181	1.9078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.714	H1	O3	C5	97.235
O2	H1	O3	147.337	O3	C5	H6	121.262
O3	C5	H7	121.380	H6	C5	H7	117.358

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

using model chemistry: PBEPBE/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	0.394
2	O	-0.789
3	O	-0.313
4	H	0.374
5	C	0.027
6	H	0.165
7	H	0.143

	x	y	z	Total
	-1.546	0.979	1.480	2.353
CHELPG
AIM
ESP

	x	y	z
x	3.875	-0.306	0.181
y	-0.306	3.241	-0.035
z	0.181	-0.035	1.886

<r²>	73.016
(<r²>)^1/2	8.545

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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