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	hartrees
Energy at 0K	-191.029135
Energy at 298.15K	-191.031978
HF Energy	-191.029135
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.584049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3887	3742	83.70
2	A	3711	3572	212.56
3	A	2995	2883	68.37
4	A	2917	2808	66.78
5	A	1800	1733	102.82
6	A	1650	1588	65.99
7	A	1529	1472	19.70
8	A	1274	1226	9.09
9	A	1213	1168	4.68
10	A	532	512	139.21
11	A	336	323	92.06
12	A	180	173	31.56
13	A	177	170	5.07
14	A	90	87	41.98
15	A	70	67	121.92

Atom	x (Å)	y (Å)	z (Å)
H1	1.119	-0.453	-0.066
O2	1.873	0.148	-0.071
O3	-0.963	-0.674	-0.009
H4	2.520	-0.234	0.524
C5	-1.321	0.473	0.019
H6	-0.600	1.308	0.035
H7	-2.393	0.742	0.034

	H1	O2	O3	H4	C5	H6	H7
H1		0.9647	2.0940	1.5365	2.6114	2.4622	3.7108
O2	0.9647		2.9535	0.9587	3.2126	2.7336	4.3089
O3	2.0940	2.9535		3.5511	1.2021	2.0146	2.0127
H4	1.5365	0.9587	3.5511		3.9389	3.5147	5.0334
C5	2.6114	3.2126	1.2021	3.9389		1.1030	1.1049
H6	2.4622	2.7336	2.0146	3.5147	1.1030		1.8804
H7	3.7108	4.3089	2.0127	5.0334	1.1049	1.8804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.034	H1	O3	C5	101.333
O2	H1	O3	147.509	O3	C5	H6	121.790
O3	C5	H7	121.425	H6	C5	H7	116.784

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

using model chemistry: B3LYP/Def2TZVPP

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	0.217
2	O	-0.431
3	O	-0.275
4	H	0.191
5	C	0.091
6	H	0.108
7	H	0.099

	x	y	z	Total
	-1.514	0.688	1.027	1.954
CHELPG
AIM
ESP

	x	y	z
x	4.356	-0.378	0.120
y	-0.378	3.863	-0.033
z	0.120	-0.033	2.513

<r²>	77.590
(<r²>)^1/2	8.809

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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