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	hartrees
Energy at 0K	-189.637171
Energy at 298.15K	-189.641223
Counterpoise corrected energy	-189.623310
CP Energy at 298.15K	-189.626212
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	70.291739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3403	3372	20.34
2	A	3173	3145	139.56
3	A	2962	2935	29.40
4	A	2852	2826	114.20
5	A	1689	1674	40.55
6	A	1620	1606	28.75
7	A	1475	1461	32.76
8	A	1225	1214	4.64
9	A	1210	1199	10.15
10	A	819	811	325.91
11	A	446	442	43.18
12	A	362	359	87.42
13	A	300	297	121.04
14	A	270	267	28.11
15	A	252	250	17.27

Atom	x (Å)	y (Å)	z (Å)
H1	0.910	-0.582	-0.134
O2	1.683	0.081	-0.104
O3	-0.940	-0.698	0.010
H4	1.968	0.052	0.862
C5	-1.089	0.543	0.004
H6	-0.195	1.198	-0.044
H7	-2.094	1.017	0.041

	H1	O2	O3	H4	C5	H6	H7
H1		1.0187	1.8592	1.5857	2.2977	2.0980	3.4079
O2	1.0187		2.7383	1.0072	2.8116	2.1864	3.8940
O3	1.8592	2.7383		3.1219	1.2502	2.0384	2.0676
H4	1.5857	1.0072	3.1219		3.2129	2.6110	4.2557
C5	2.2977	2.8116	1.2502	3.2129		1.1089	1.1124
H6	2.0980	2.1864	2.0384	2.6110	1.1089		1.9095
H7	3.4079	3.8940	2.0676	4.2557	1.1124	1.9095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.022	H1	O3	C5	93.205
O2	H1	O3	142.470	O3	C5	H6	119.435
O3	C5	H7	122.012	H6	C5	H7	118.552

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

using model chemistry: PBEPBEultrafine/3-21G

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	0.325
2	O	-0.642
3	O	-0.366
4	H	0.309
5	C	-0.015
6	H	0.205
7	H	0.183

	x	y	z	Total
	-1.266	0.976	1.599	2.261
CHELPG
AIM
ESP

	x	y	z
x	3.571	-0.347	0.258
y	-0.347	2.900	-0.014
z	0.258	-0.014	1.602

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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