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	hartrees
Energy at 0K	-190.892118
Energy at 298.15K	-190.895261
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3946	3780	105.21
2	A	3765	3607	184.33
3	A	3047	2919	60.79
4	A	2955	2830	62.27
5	A	1825	1748	92.79
6	A	1661	1592	91.45
7	A	1528	1464	26.14
8	A	1269	1216	9.39
9	A	1218	1167	6.64
10	A	497	476	74.63
11	A	421	403	105.94
12	A	190	182	1.48
13	A	179	171	40.46
14	A	148	142	34.27
15	A	134	128	144.33

Atom	x (Å)	y (Å)	z (Å)
H1	-1.066	-0.456	-0.000
O2	-1.803	0.170	-0.000
O3	0.941	-0.681	-0.000
H4	-2.595	-0.370	0.000
C5	1.279	0.477	0.000
H6	0.532	1.294	0.000
H7	2.350	0.761	0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9667	2.0198	1.5310	2.5236	2.3699	3.6265
O2	0.9667		2.8730	0.9586	3.0971	2.5915	4.1949
O3	2.0198	2.8730		3.5495	1.2063	2.0174	2.0165
H4	1.5310	0.9586	3.5495		3.9652	3.5422	5.0727
C5	2.5236	3.0971	1.2063	3.9652		1.1073	1.1083
H6	2.3699	2.5915	2.0174	3.5422	1.1073		1.8946
H7	3.6265	4.1949	2.0165	5.0727	1.1083	1.8946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.356	H1	O3	C5	99.853
O2	H1	O3	146.074	O3	C5	H6	121.317
O3	C5	H7	121.136	H6	C5	H7	117.547

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.098
2	O	-0.273
3	O	-0.379
4	H	0.172
5	C	0.834
6	H	-0.174
7	H	-0.279

	x	y	z	Total
	0.964	0.579	0.000	1.125
CHELPG
AIM
ESP

	x	y	z
x	4.632	0.338	0.000
y	0.338	4.240	0.000
z	0.000	0.000	3.023

<r²>	75.438
(<r²>)^1/2	8.686

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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