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	hartrees
Energy at 0K	-190.805107
Energy at 298.15K	-190.807853
Counterpoise corrected energy	-190.805002
CP Energy at 298.15K	-190.807758
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.303772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3732	75.95
2	A	3541	3501	326.43
3	A	2897	2865	73.81
4	A	2830	2798	74.36
5	A	1741	1721	90.60
6	A	1609	1591	74.44
7	A	1476	1460	19.36
8	A	1227	1213	6.76
9	A	1158	1145	6.88
10	A	529	523	67.81
11	A	371	367	104.24
12	A	182	180	31.02
13	A	170	168	0.10
14	A	74	73	35.86
15	A	23	23	122.73

Atom	x (Å)	y (Å)	z (Å)
H1	1.046	-0.369	-0.000
O2	1.848	0.193	-0.000
O3	-0.882	-0.671	-0.000
H4	2.589	-0.431	0.001
C5	-1.362	0.445	0.000
H6	-0.723	1.356	0.000
H7	-2.466	0.599	0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9799	1.9517	1.5445	2.5420	2.4703	3.6425
O2	0.9799		2.8642	0.9689	3.2204	2.8213	4.3329
O3	1.9517	2.8642		3.4798	1.2146	2.0330	2.0300
H4	1.5445	0.9689	3.4798		4.0474	3.7630	5.1587
C5	2.5420	3.2204	1.2146	4.0474		1.1132	1.1140
H6	2.4703	2.8213	2.0330	3.7630	1.1132		1.9000
H7	3.6425	4.3329	2.0300	5.1587	1.1140	1.9000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.845	H1	O3	C5	104.375
O2	H1	O3	153.869	O3	C5	H6	121.644
O3	C5	H7	121.260	H6	C5	H7	117.096

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

using model chemistry: PBEPBEultrafine/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	0.244
2	O	-0.393
3	O	-0.394
4	H	0.151
5	C	-0.310
6	H	0.345
7	H	0.357

	x	y	z	Total
	-1.567	0.386	0.001	1.614
CHELPG
AIM
ESP

	x	y	z
x	5.185	-0.386	0.000
y	-0.386	4.558	0.000
z	0.000	0.000	3.378

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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