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	hartrees
Energy at 0K	-190.953674
Energy at 298.15K	-190.956526
Counterpoise corrected energy	-190.953137
CP Energy at 298.15K	-190.955918
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.480734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3759	104.71
2	A	3703	3565	229.36
3	A	3033	2920	66.36
4	A	2947	2837	57.61
5	A	1801	1734	103.09
6	A	1622	1562	106.34
7	A	1532	1475	20.35
8	A	1270	1223	7.99
9	A	1204	1159	5.70
10	A	523	503	130.94
11	A	372	358	141.89
12	A	189	182	30.21
13	A	177	170	0.01
14	A	75	72	50.97
15	A	69	66	182.02

Atom	x (Å)	y (Å)	z (Å)
H1	-1.068	-0.414	-0.000
O2	-1.834	0.185	-0.000
O3	0.897	-0.674	-0.000
H4	-2.619	-0.374	0.003
C5	1.345	0.454	0.000
H6	0.682	1.338	0.001
H7	2.435	0.637	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9726	1.9820	1.5517	2.5646	2.4768	3.6579
O2	0.9726		2.8629	0.9638	3.1903	2.7678	4.2934
O3	1.9820	2.8629		3.5288	1.2144	2.0240	2.0217
H4	1.5517	0.9638	3.5288		4.0497	3.7188	5.1548
C5	2.5646	3.1903	1.2144	4.0497		1.1047	1.1058
H6	2.4768	2.7678	2.0240	3.7188	1.1047		1.8885
H7	3.6579	4.2934	2.0217	5.1548	1.1058	1.8885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.508	H1	O3	C5	104.115
O2	H1	O3	149.493	O3	C5	H6	121.479
O3	C5	H7	121.151	H6	C5	H7	117.370

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

using model chemistry: B3LYPultrafine/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	0.385
2	O	-0.763
3	O	-0.348
4	H	0.358
5	C	0.092
6	H	0.150
7	H	0.125

	x	y	z	Total
	1.344	0.365	0.007	1.393
CHELPG
AIM
ESP

	x	y	z
x	4.179	0.390	-0.000
y	0.390	3.800	0.000
z	-0.000	0.000	2.380

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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