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	hartrees
Energy at 0K	-191.025276
Energy at 298.15K	-191.028005
Counterpoise corrected energy	-191.025177
CP Energy at 298.15K	-191.027919
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.420674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3875	3749	96.36
2	A	3681	3562	272.98
3	A	2991	2893	66.65
4	A	2917	2822	64.95
5	A	1797	1739	104.04
6	A	1644	1591	79.69
7	A	1529	1480	23.06
8	A	1271	1230	9.83
9	A	1210	1170	5.95
10	A	514	497	80.96
11	A	364	352	104.71
12	A	179	173	29.86
13	A	165	159	0.00
14	A	67	64	39.52
15	A	31	30	131.94

Atom	x (Å)	y (Å)	z (Å)
H1	1.073	-0.369	-0.006
O2	1.864	0.190	-0.013
O3	-0.886	-0.662	-0.003
H4	2.608	-0.409	0.087
C5	-1.378	0.438	0.005
H6	-0.758	1.349	0.017
H7	-2.473	0.577	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9693	1.9807	1.5387	2.5805	2.5104	3.6694
O2	0.9693		2.8794	0.9606	3.2518	2.8663	4.3539
O3	1.9807	2.8794		3.5047	1.2047	2.0148	2.0125
H4	1.5387	0.9606	3.5047		4.0761	3.7976	5.1762
C5	2.5805	3.2518	1.2047	4.0761		1.1023	1.1032
H6	2.5104	2.8663	2.0148	3.7976	1.1023		1.8809
H7	3.6694	4.3539	2.0125	5.1762	1.1032	1.8809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.744	H1	O3	C5	105.609
O2	H1	O3	153.220	O3	C5	H6	121.631
O3	C5	H7	121.324	H6	C5	H7	117.045

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.267
2	O	-0.411
3	O	-0.450
4	H	0.156
5	C	-0.354
6	H	0.395
7	H	0.397

	x	y	z	Total
	-1.579	0.470	0.185	1.658
CHELPG
AIM
ESP

	x	y	z
x	4.841	-0.373	0.011
y	-0.373	4.342	0.007
z	0.011	0.007	3.198

<r²>	78.654
(<r²>)^1/2	8.869

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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