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	hartrees
Energy at 0K	-189.988063
Energy at 298.15K	-189.990693
HF Energy	-189.988063
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.437276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4217	3822	137.29
2	A	4091	3708	109.57
3	A	3191	2893	68.47
4	A	3109	2818	58.87
5	A	1981	1795	153.84
6	A	1764	1599	99.62
7	A	1652	1497	30.30
8	A	1377	1249	19.02
9	A	1348	1222	2.59
10	A	448	406	135.19
11	A	330	299	105.51
12	A	151	137	0.02
13	A	151	137	32.37
14	A	74	67	49.94
15	A	45	41	156.46

Atom	x (Å)	y (Å)	z (Å)
H1	1.138	-0.428	-0.103
O2	1.879	0.156	-0.053
O3	-0.964	-0.662	-0.009
H4	2.543	-0.298	0.434
C5	-1.331	0.462	0.018
H6	-0.628	1.293	0.014
H7	-2.393	0.710	0.048

	H1	O2	O3	H4	C5	H6	H7
H1		0.9444	2.1174	1.5095	2.6276	2.4687	3.7128
O2	0.9444		2.9588	0.9396	3.2258	2.7540	4.3090
O3	2.1174	2.9588		3.5535	1.1825	1.9839	1.9815
H4	1.5095	0.9396	3.5535		3.9697	3.5722	5.0521
C5	2.6276	3.2258	1.1825	3.9697		1.0890	1.0906
H6	2.4687	2.7540	1.9839	3.5722	1.0890		1.8592
H7	3.7128	4.3090	1.9815	5.0521	1.0906	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.494	H1	O3	C5	101.782
O2	H1	O3	147.669	O3	C5	H6	121.659
O3	C5	H7	121.261	H6	C5	H7	117.080

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

using model chemistry: HF/Def2TZVPP

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	0.245
2	O	-0.473
3	O	-0.401
4	H	0.216
5	C	0.295
6	H	0.065
7	H	0.053

	x	y	z	Total
	-1.206	0.656	0.001	1.373
CHELPG
AIM
ESP

	x	y	z
x	3.747	-0.356	0.000
y	-0.356	3.600	0.000
z	0.000	0.000	2.249

<r²>	80.648
(<r²>)^1/2	8.980

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

using model chemistry: HF/Def2TZVPP

States and conformations

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