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	hartrees
Energy at 0K	-191.021228
Energy at 298.15K	-191.023980
Counterpoise corrected energy	-191.020828
CP Energy at 298.15K	-191.023560
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.428935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3901	3784	98.39
2	A	3713	3601	269.28
3	A	2992	2902	66.03
4	A	2915	2828	63.48
5	A	1805	1751	104.10
6	A	1647	1598	79.14
7	A	1531	1485	22.47
8	A	1274	1236	9.82
9	A	1212	1175	5.86
10	A	528	512	90.75
11	A	366	355	109.59
12	A	182	177	28.98
13	A	166	161	0.01
14	A	66	64	40.10
15	A	38	37	139.20

Atom	x (Å)	y (Å)	z (Å)
H1	-1.073	-0.364	-0.000
O2	-1.867	0.191	-0.000
O3	0.887	-0.661	-0.000
H4	-2.609	-0.417	0.001
C5	1.381	0.436	0.000
H6	0.762	1.349	0.000
H7	2.475	0.573	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9683	1.9824	1.5369	2.5808	2.5101	3.6699
O2	0.9683		2.8825	0.9596	3.2567	2.8727	4.3590
O3	1.9824	2.8825		3.5044	1.2031	2.0136	2.0113
H4	1.5369	0.9596	3.5044		4.0799	3.8058	5.1799
C5	2.5808	3.2567	1.2031	4.0799		1.1024	1.1032
H6	2.5101	2.8727	2.0136	3.8058	1.1024		1.8807
H7	3.6699	4.3590	2.0113	5.1799	1.1032	1.8807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.721	H1	O3	C5	105.604
O2	H1	O3	153.683	O3	C5	H6	121.644
O3	C5	H7	121.343	H6	C5	H7	117.013

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

using model chemistry: B3LYPultrafine/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	0.261
2	O	-0.436
3	O	-0.487
4	H	0.165
5	C	0.315
6	H	0.103
7	H	0.079

	x	y	z	Total
	1.589	0.429	0.003	1.646
CHELPG
AIM
ESP

	x	y	z
x	4.632	0.363	-0.000
y	0.363	4.098	0.000
z	-0.000	0.000	2.956

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

States and conformations

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