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	hartrees
Energy at 0K	-190.701773
Energy at 298.15K	-190.705147
Counterpoise corrected energy	-190.697173
CP Energy at 298.15K	-190.700027
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	69.061714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3645	44.87
2	A	3526	3468	145.17
3	A	2945	2896	64.48
4	A	2862	2815	89.41
5	A	1761	1732	77.46
6	A	1703	1675	60.39
7	A	1491	1467	13.28
8	A	1240	1220	3.00
9	A	1169	1150	3.75
10	A	638	628	241.15
11	A	339	333	58.62
12	A	248	243	61.08
13	A	208	204	72.72
14	A	201	198	39.47
15	A	166	164	23.31

Atom	x (Å)	y (Å)	z (Å)
H1	1.023	-0.497	-0.132
O2	1.802	0.105	-0.099
O3	-0.947	-0.687	0.003
H4	2.130	-0.018	0.813
C5	-1.217	0.505	0.010
H6	-0.415	1.280	-0.007
H7	-2.276	0.862	0.033

	H1	O2	O3	H4	C5	H6	H7
H1		0.9851	1.9835	1.5322	2.4573	2.2886	3.5714
O2	0.9851		2.8626	0.9767	3.0468	2.5102	4.1494
O3	1.9835	2.8626		3.2513	1.2223	2.0377	2.0415
H4	1.5322	0.9767	3.2513		3.4813	2.9722	4.5603
C5	2.4573	3.0468	1.2223	3.4813		1.1152	1.1181
H6	2.2886	2.5102	2.0377	2.9722	1.1152		1.9078
H7	3.5714	4.1494	2.0415	4.5603	1.1181	1.9078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.702	H1	O3	C5	97.227
O2	H1	O3	147.326	O3	C5	H6	121.259
O3	C5	H7	121.385	H6	C5	H7	117.356

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.394
2	O	-0.789
3	O	-0.313
4	H	0.374
5	C	0.027
6	H	0.165
7	H	0.143

	x	y	z	Total
	-1.545	0.978	1.479	2.352
CHELPG
AIM
ESP

	x	y	z
x	3.875	-0.306	0.183
y	-0.306	3.241	-0.035
z	0.183	-0.035	1.886

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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