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	hartrees
Energy at 0K	-189.762500
Energy at 298.15K	-189.766655
HF Energy	-189.762500
Nuclear repulsion energy	70.872615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3470	26.37
2	A	3473	3290	114.41
3	A	3148	2982	15.65
4	A	3023	2864	52.76
5	A	1739	1648	27.52
6	A	1718	1627	75.55
7	A	1555	1473	25.71
8	A	1294	1226	2.65
9	A	1267	1200	9.36
10	A	764	724	395.48
11	A	454	430	38.33
12	A	388	368	101.82
13	A	326	309	130.64
14	A	293	278	72.01
15	A	267	253	11.69

Atom	x (Å)	y (Å)	z (Å)
H1	0.942	-0.589	-0.152
O2	1.667	0.094	-0.098
O3	-0.928	-0.691	0.008
H4	2.065	-0.001	0.804
C5	-1.097	0.532	0.008
H6	-0.235	1.202	-0.038
H7	-2.101	0.973	0.052

	H1	O2	O3	H4	C5	H6	H7
H1		0.9974	1.8803	1.5872	2.3325	2.1467	3.4262
O2	0.9974		2.7139	0.9902	2.8008	2.2028	3.8719
O3	1.8803	2.7139		3.1735	1.2347	2.0169	2.0360
H4	1.5872	0.9902	3.1735		3.3042	2.7296	4.3439
C5	2.3325	2.8008	1.2347	3.3042		1.0927	1.0970
H6	2.1467	2.2028	2.0169	2.7296	1.0927		1.8813
H7	3.4262	3.8719	2.0360	4.3439	1.0970	1.8813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.989	H1	O3	C5	94.701
O2	H1	O3	139.102	O3	C5	H6	120.005
O3	C5	H7	121.548	H6	C5	H7	118.447

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

using model chemistry: M06-2X/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	0.361
2	O	-0.702
3	O	-0.425
4	H	0.332
5	C	0.030
6	H	0.219
7	H	0.186

	x	y	z	Total
	-1.129	1.039	1.618	2.229
CHELPG
AIM
ESP

	x	y	z
x	2.952	-0.202	0.298
y	-0.202	2.741	-0.028
z	0.298	-0.028	1.437

<r²>	66.218
(<r²>)^1/2	8.137

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

using model chemistry: M06-2X/3-21G*

States and conformations

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