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	hartrees
Energy at 0K	-189.854848
Energy at 298.15K	-189.858806
Counterpoise corrected energy	-189.842478
CP Energy at 298.15K	-189.845096
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	70.397394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3403	24.45
2	A	3355	3238	114.02
3	A	3077	2969	27.96
4	A	2962	2858	81.69
5	A	1722	1661	41.41
6	A	1691	1632	40.06
7	A	1536	1482	31.16
8	A	1268	1223	2.21
9	A	1250	1206	8.56
10	A	762	735	348.49
11	A	424	410	42.75
12	A	351	339	90.04
13	A	276	267	144.48
14	A	256	247	24.94
15	A	247	238	19.63

Atom	x (Å)	y (Å)	z (Å)
H1	0.947	-0.577	-0.141
O2	1.693	0.091	-0.101
O3	-0.935	-0.694	0.009
H4	2.042	0.022	0.829
C5	-1.113	0.531	0.007
H6	-0.256	1.212	-0.033
H7	-2.120	0.974	0.042

	H1	O2	O3	H4	C5	H6	H7
H1		1.0023	1.8916	1.5803	2.3443	2.1588	3.4423
O2	1.0023		2.7448	0.9955	2.8425	2.2489	3.9166
O3	1.8916	2.7448		3.1697	1.2379	2.0238	2.0466
H4	1.5803	0.9955	3.1697		3.3002	2.7275	4.3418
C5	2.3443	2.8425	1.2379	3.3002		1.0958	1.1007
H6	2.1588	2.2489	2.0238	2.7275	1.0958		1.8812
H7	3.4423	3.9166	2.0466	4.3418	1.1007	1.8812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.560	H1	O3	C5	94.720
O2	H1	O3	141.097	O3	C5	H6	120.148
O3	C5	H7	122.014	H6	C5	H7	117.838

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

using model chemistry: B3LYP/3-21G

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	0.338
2	O	-0.666
3	O	-0.397
4	H	0.315
5	C	0.034
6	H	0.202
7	H	0.175

	x	y	z	Total
	-1.251	0.989	1.596	2.256
CHELPG
AIM
ESP

	x	y	z
x	3.228	-0.264	0.287
y	-0.264	2.798	-0.025
z	0.287	-0.025	1.511

<r²>	67.345
(<r²>)^1/2	8.206

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

using model chemistry: B3LYP/3-21G

States and conformations

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