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	hartrees
Energy at 0K	-189.799202
Energy at 298.15K	-189.803186
HF Energy	-189.799202
Nuclear repulsion energy	70.534829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3480	27.60
2	A	3485	3303	112.64
3	A	3121	2958	27.92
4	A	3008	2851	66.09
5	A	1736	1645	22.26
6	A	1731	1640	74.66
7	A	1564	1483	29.66
8	A	1293	1226	1.78
9	A	1259	1193	11.47
10	A	777	736	375.36
11	A	412	391	54.16
12	A	345	327	98.54
13	A	305	289	107.61
14	A	259	245	61.12
15	A	250	237	29.59

Atom	x (Å)	y (Å)	z (Å)
H1	1.063	-0.487	-0.057
O2	1.823	0.134	-0.081
O3	-0.967	-0.691	-0.006
H4	2.487	-0.171	0.572
C5	-1.265	0.496	0.019
H6	-0.498	1.285	0.034
H7	-2.309	0.848	0.029

	H1	O2	O3	H4	C5	H6	H7
H1		0.9821	2.0410	1.5882	2.5277	2.3629	3.6281
O2	0.9821		2.9108	0.9793	3.1105	2.5931	4.1952
O3	2.0410	2.9108		3.5403	1.2234	2.0306	2.0422
H4	1.5882	0.9793	3.5403		3.8501	3.3641	4.9332
C5	2.5277	3.1105	1.2234	3.8501		1.1001	1.1026
H6	2.3629	2.5931	2.0306	3.3641	1.1001		1.8632
H7	3.6281	4.1952	2.0422	4.9332	1.1026	1.8632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	108.132	H1	O3	C5	98.369
O2	H1	O3	146.483	O3	C5	H6	121.752
O3	C5	H7	122.712	H6	C5	H7	115.535

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

using model chemistry: wB97X-D/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	0.358
2	O	-0.705
3	O	-0.415
4	H	0.336
5	C	0.008
6	H	0.223
7	H	0.196

	x	y	z	Total
	-1.255	1.060	1.658	2.334
CHELPG
AIM
ESP

	x	y	z
x	3.029	-0.230	0.264
y	-0.230	2.759	-0.024
z	0.264	-0.024	1.444

<r²>	67.322
(<r²>)^1/2	8.205

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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