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	hartrees
Energy at 0K	-190.735857
Energy at 298.15K	-190.738695
Counterpoise corrected energy	-190.735244
CP Energy at 298.15K	-190.737998
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.355128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3763	86.75
2	A	3567	3526	279.71
3	A	2941	2907	72.91
4	A	2862	2829	67.26
5	A	1746	1726	90.29
6	A	1588	1570	100.29
7	A	1483	1466	16.61
8	A	1228	1214	5.00
9	A	1155	1142	7.65
10	A	530	524	115.40
11	A	377	372	144.28
12	A	193	191	30.45
13	A	181	179	0.07
14	A	80	79	48.03
15	A	50	49	173.63

Atom	x (Å)	y (Å)	z (Å)
H1	-1.045	-0.415	-0.000
O2	-1.821	0.187	-0.000
O3	0.893	-0.682	-0.000
H4	-2.602	-0.391	0.001
C5	1.332	0.460	0.000
H6	0.654	1.345	0.000
H7	2.431	0.655	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9824	1.9561	1.5574	2.5328	2.4460	3.6367
O2	0.9824		2.8500	0.9714	3.1651	2.7326	4.2778
O3	1.9561	2.8500		3.5071	1.2237	2.0413	2.0381
H4	1.5574	0.9714	3.5071		4.0250	3.6897	5.1405
C5	2.5328	3.1651	1.2237	4.0250		1.1150	1.1160
H6	2.4460	2.7326	2.0413	3.6897	1.1150		1.9062
H7	3.6367	4.2778	2.0381	5.1405	1.1160	1.9062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.708	H1	O3	C5	103.175
O2	H1	O3	150.069	O3	C5	H6	121.509
O3	C5	H7	121.105	H6	C5	H7	117.386

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.374
2	O	-0.756
3	O	-0.302
4	H	0.356
5	C	0.022
6	H	0.165
7	H	0.139

	x	y	z	Total
	1.346	0.266	0.003	1.372
CHELPG
AIM
ESP

	x	y	z
x	4.460	0.395	-0.000
y	0.395	3.948	0.000
z	-0.000	0.000	2.506

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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