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	hartrees
Energy at 0K	-190.857752
Energy at 298.15K	-190.861054
Nuclear repulsion energy	69.305108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3935	3757	63.38
2	A	3789	3617	101.83
3	A	3049	2911	57.20
4	A	2950	2817	70.98
5	A	1842	1758	89.92
6	A	1685	1608	66.40
7	A	1534	1465	12.65
8	A	1278	1220	5.75
9	A	1217	1162	3.18
10	A	672	642	231.71
11	A	307	293	58.65
12	A	234	223	70.03
13	A	194	185	55.54
14	A	181	173	77.26
15	A	164	157	20.34

Atom	x (Å)	y (Å)	z (Å)
H1	1.066	-0.509	-0.142
O2	1.809	0.108	-0.094
O3	-0.968	-0.680	0.002
H4	2.187	-0.055	0.774
C5	-1.218	0.502	0.012
H6	-0.415	1.259	-0.003
H7	-2.261	0.869	0.036

	H1	O2	O3	H4	C5	H6	H7
H1		0.9672	2.0456	1.5180	2.5028	2.3103	3.6059
O2	0.9672		2.8879	0.9610	3.0549	2.5059	4.1432
O3	2.0456	2.8879		3.3076	1.2088	2.0159	2.0189
H4	1.5180	0.9610	3.3076		3.5341	3.0169	4.6034
C5	2.5028	3.0549	1.2088	3.5341		1.1034	1.1061
H6	2.3103	2.5059	2.0159	3.0169	1.1034		1.8874
H7	3.6059	4.1432	2.0189	4.6034	1.1061	1.8874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.853	H1	O3	C5	97.185
O2	H1	O3	144.456	O3	C5	H6	121.290
O3	C5	H7	121.361	H6	C5	H7	117.349

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	0.326
2	O	-0.649
3	O	-0.365
4	H	0.308
5	C	0.145
6	H	0.129
7	H	0.106

	x	y	z	Total
	-1.335	1.006	1.429	2.199
CHELPG
AIM
ESP

	x	y	z
x	3.548	-0.251	0.189
y	-0.251	3.193	-0.037
z	0.189	-0.037	1.841

<r²>	73.472
(<r²>)^1/2	8.572

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)