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	hartrees
Energy at 0K	-190.800882
Energy at 298.15K	-190.803667
Counterpoise corrected energy	-190.800426
CP Energy at 298.15K	-190.803151
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.351941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3763	77.53
2	A	3574	3538	313.35
3	A	2903	2874	72.40
4	A	2832	2804	73.00
5	A	1749	1731	90.96
6	A	1612	1596	71.22
7	A	1478	1463	18.33
8	A	1230	1217	6.71
9	A	1161	1150	6.70
10	A	540	534	85.83
11	A	368	364	104.63
12	A	185	183	30.62
13	A	173	171	0.11
14	A	76	75	37.70
15	A	38	38	126.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.046	-0.372	-0.016
O2	1.849	0.187	-0.033
O3	-0.887	-0.671	-0.008
H4	2.569	-0.405	0.225
C5	-1.357	0.447	0.012
H6	-0.710	1.352	0.043
H7	-2.459	0.611	0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9785	1.9565	1.5421	2.5395	2.4617	3.6408
O2	0.9785		2.8677	0.9677	3.2171	2.8124	4.3290
O3	1.9565	2.8677		3.4744	1.2130	2.0314	2.0287
H4	1.5421	0.9677	3.4744		4.0236	3.7247	5.1351
C5	2.5395	3.2171	1.2130	4.0236		1.1132	1.1141
H6	2.4617	2.8124	2.0314	3.7247	1.1132		1.9001
H7	3.6408	4.3290	2.0287	5.1351	1.1141	1.9001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.818	H1	O3	C5	104.019
O2	H1	O3	153.905	O3	C5	H6	121.624
O3	C5	H7	121.278	H6	C5	H7	117.098

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

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	0.248
2	O	-0.409
3	O	-0.478
4	H	0.148
5	C	0.350
6	H	0.084
7	H	0.057

	x	y	z	Total
	-1.567	0.413	0.467	1.686
CHELPG
AIM
ESP

	x	y	z
x	4.947	-0.373	0.013
y	-0.373	4.280	0.031
z	0.013	0.031	3.102

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

States and conformations

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