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	hartrees
Energy at 0K	-191.025277
Energy at 298.15K	-191.028043
Counterpoise corrected energy	-191.025179
CP Energy at 298.15K	-191.027920
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.413449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3875	3749	96.43
2	A	3681	3561	274.11
3	A	2990	2893	66.73
4	A	2916	2821	64.90
5	A	1797	1739	104.04
6	A	1644	1591	79.74
7	A	1529	1479	23.09
8	A	1271	1230	9.82
9	A	1209	1170	5.96
10	A	520	503	80.02
11	A	365	353	105.11
12	A	179	173	29.89
13	A	165	159	0.06
14	A	65	63	38.47
15	A	49	47	133.40

Atom	x (Å)	y (Å)	z (Å)
H1	1.072	-0.366	-0.000
O2	1.865	0.191	-0.000
O3	-0.885	-0.661	-0.000
H4	2.610	-0.415	0.000
C5	-1.381	0.437	0.000
H6	-0.763	1.350	0.000
H7	-2.475	0.572	0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9694	1.9789	1.5386	2.5805	2.5122	3.6692
O2	0.9694		2.8789	0.9606	3.2546	2.8718	4.3569
O3	1.9789	2.8789		3.5033	1.2047	2.0148	2.0125
H4	1.5386	0.9606	3.5033		4.0802	3.8066	5.1800
C5	2.5805	3.2546	1.2047	4.0802		1.1023	1.1032
H6	2.5122	2.8718	2.0148	3.8066	1.1023		1.8809
H7	3.6692	4.3569	2.0125	5.1800	1.1032	1.8809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.734	H1	O3	C5	105.715
O2	H1	O3	153.463	O3	C5	H6	121.636
O3	C5	H7	121.327	H6	C5	H7	117.037

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.268
2	O	-0.410
3	O	-0.450
4	H	0.155
5	C	-0.356
6	H	0.395
7	H	0.397

	x	y	z	Total
	-1.592	0.458	0.001	1.656
CHELPG
AIM
ESP

	x	y	z
x	4.844	-0.374	0.000
y	-0.374	4.341	0.000
z	0.000	0.000	3.198

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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