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	hartrees
Energy at 0K	-189.854848
Energy at 298.15K	-189.858809
Counterpoise corrected energy	-189.842478
CP Energy at 298.15K	-189.845164
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	70.396278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3402	24.43
2	A	3354	3237	114.00
3	A	3076	2968	28.04
4	A	2961	2857	81.61
5	A	1721	1661	41.25
6	A	1691	1632	40.25
7	A	1537	1483	31.25
8	A	1268	1223	2.18
9	A	1250	1206	8.58
10	A	762	735	348.39
11	A	425	410	41.26
12	A	351	339	93.22
13	A	277	267	144.60
14	A	257	248	25.22
15	A	247	239	17.42

Atom	x (Å)	y (Å)	z (Å)
H1	0.947	-0.577	-0.141
O2	1.693	0.091	-0.101
O3	-0.935	-0.694	0.009
H4	2.042	0.022	0.829
C5	-1.113	0.531	0.007
H6	-0.255	1.212	-0.033
H7	-2.120	0.975	0.042

	H1	O2	O3	H4	C5	H6	H7
H1		1.0023	1.8918	1.5803	2.3442	2.1584	3.4422
O2	1.0023		2.7450	0.9955	2.8425	2.2487	3.9166
O3	1.8918	2.7450		3.1700	1.2379	2.0238	2.0465
H4	1.5803	0.9955	3.1700		3.3003	2.7275	4.3419
C5	2.3442	2.8425	1.2379	3.3003		1.0958	1.1007
H6	2.1584	2.2487	2.0238	2.7275	1.0958		1.8812
H7	3.4422	3.9166	2.0465	4.3419	1.1007	1.8812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.560	H1	O3	C5	94.705
O2	H1	O3	141.106	O3	C5	H6	120.148
O3	C5	H7	122.013	H6	C5	H7	117.839

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

using model chemistry: B3LYPultrafine/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	0.338
2	O	-0.666
3	O	-0.397
4	H	0.315
5	C	0.034
6	H	0.202
7	H	0.175

	x	y	z	Total
	-1.250	0.989	1.596	2.256
CHELPG
AIM
ESP

	x	y	z
x	3.228	-0.264	0.287
y	-0.264	2.798	-0.025
z	0.287	-0.025	1.511

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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