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	hartrees
Energy at 0K	-190.697173
Energy at 298.15K	-190.700027
Nuclear repulsion energy	30.916322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3665	45.91
2	A	3532	3481	186.33
3	A	2920	2878	110.63
4	A	2856	2815	65.57
5	A	1776	1751	78.31
6	A	1708	1684	74.31
7	A	1509	1487	10.76
8	A	1244	1226	6.45
9	A	1159	1143	3.60
10	A	532	524	151.66
11	A	353	348	109.44
12	A	188	186	24.65
13	A	178	175	4.24
14	A	85	83	107.32
15	A	77	76	58.19

Atom	x (Å)	y (Å)	z (Å)
H1	1.056	-0.375	-0.051
O2	1.872	0.175	-0.060
O3	-0.920	-0.681	-0.013
H4	2.512	-0.375	0.431
C5	-1.346	0.462	0.021
H6	-0.665	1.347	0.071
H7	-2.443	0.682	0.003

	H1	O2	O3	H4	C5	H6	H7
H1		0.9842	2.0001	1.5340	2.5446	2.4378	3.6552
O2	0.9842		2.9211	0.9757	3.2321	2.7984	4.3452
O3	2.0001	2.9211		3.4744	1.2202	2.0456	2.0436
H4	1.5340	0.9757	3.4744		3.9689	3.6316	5.0841
C5	2.5446	3.2321	1.2202	3.9689		1.1175	1.1187
H6	2.4378	2.7984	2.0456	3.6316	1.1175		1.8987
H7	3.6552	4.3452	2.0436	5.0841	1.1187	1.8987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.010	H1	O3	C5	101.648
O2	H1	O3	154.848	O3	C5	H6	122.042
O3	C5	H7	121.733	H6	C5	H7	116.225

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

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	0.000
2	O	0.000
3	O	-0.296
4	H	0.000
5	C	0.037
6	H	0.130
7	H	0.129

	x	y	z	Total
	-1.573	0.268	0.911	1.837
CHELPG
AIM
ESP

	x	y	z
x	2.218	-0.132	-0.026
y	-0.132	2.749	0.004
z	-0.026	0.004	1.027

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

States and conformations

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