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	hartrees
Energy at 0K	-190.840897
Energy at 298.15K	-190.844197
Nuclear repulsion energy	69.308520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3889	3692	70.94
2	A	3743	3553	104.33
3	A	3080	2924	58.23
4	A	2984	2833	69.92
5	A	1856	1762	94.76
6	A	1742	1653	73.55
7	A	1553	1474	11.17
8	A	1291	1225	6.43
9	A	1221	1159	3.16
10	A	678	644	236.48
11	A	312	296	69.53
12	A	233	221	69.89
13	A	196	186	39.77
14	A	181	172	90.72
15	A	161	153	28.62

Atom	x (Å)	y (Å)	z (Å)
H1	1.058	-0.495	-0.142
O2	1.811	0.113	-0.093
O3	-0.960	-0.679	0.000
H4	2.206	-0.078	0.765
C5	-1.227	0.498	0.013
H6	-0.438	1.267	-0.000
H7	-2.274	0.848	0.040

	H1	O2	O3	H4	C5	H6	H7
H1		0.9694	2.0308	1.5216	2.4965	2.3158	3.5978
O2	0.9694		2.8830	0.9633	3.0643	2.5292	4.1533
O3	2.0308	2.8830		3.3117	1.2071	2.0146	2.0159
H4	1.5216	0.9633	3.3117		3.5614	3.0634	4.6325
C5	2.4965	3.0643	1.2071	3.5614		1.1020	1.1047
H6	2.3158	2.5292	2.0146	3.0634	1.1020		1.8842
H7	3.5978	4.1533	2.0159	4.6325	1.1047	1.8842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.860	H1	O3	C5	97.636
O2	H1	O3	145.581	O3	C5	H6	121.424
O3	C5	H7	121.318	H6	C5	H7	117.259

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

using model chemistry: B1B95/6-31G*

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	0.420
2	O	-0.831
3	O	-0.355
4	H	0.394
5	C	0.051
6	H	0.173
7	H	0.148

	x	y	z	Total
	-1.405	0.958	1.453	2.237
CHELPG
AIM
ESP

	x	y	z
x	3.491	-0.251	0.189
y	-0.251	3.128	-0.044
z	0.189	-0.044	1.776

<r²>	73.603
(<r²>)^1/2	8.579

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

using model chemistry: B1B95/6-31G*

States and conformations

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