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	hartrees
Energy at 0K	-189.623310
Energy at 298.15K	-189.626212
Nuclear repulsion energy	30.519121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3417	3386	9.75
2	A	3211	3182	152.70
3	A	2901	2874	126.91
4	A	2841	2815	52.77
5	A	1693	1677	10.15
6	A	1679	1664	67.06
7	A	1517	1503	20.35
8	A	1241	1230	3.97
9	A	1183	1172	9.00
10	A	544	539	192.74
11	A	375	372	117.92
12	A	194	192	7.18
13	A	183	181	26.74
14	A	83	82	116.32
15	A	70	69	51.62

Atom	x (Å)	y (Å)	z (Å)
H1	1.017	-0.387	-0.069
O2	1.858	0.182	-0.056
O3	-0.918	-0.698	-0.013
H4	2.522	-0.405	0.420
C5	-1.332	0.473	0.021
H6	-0.646	1.350	0.057
H7	-2.417	0.729	0.019

	H1	O2	O3	H4	C5	H6	H7
H1		1.0154	1.9611	1.5827	2.5034	2.4075	3.6118
O2	1.0154		2.9129	1.0059	3.2045	2.7651	4.3107
O3	1.9611	2.9129		3.4803	1.2425	2.0666	2.0691
H4	1.5827	1.0059	3.4803		3.9732	3.6394	5.0834
C5	2.5034	3.2045	1.2425	3.9732		1.1137	1.1145
H6	2.4075	2.7651	2.0666	3.6394	1.1137		1.8774
H7	3.6118	4.3107	2.0691	5.0834	1.1145	1.8774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.073	H1	O3	C5	100.370
O2	H1	O3	154.953	O3	C5	H6	122.497
O3	C5	H7	122.681	H6	C5	H7	114.822

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

using model chemistry: PBEPBEultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.349
4	H	0.000
5	C	0.008
6	H	0.171
7	H	0.170

	x	y	z	Total
	-1.664	0.106	0.886	1.888
CHELPG
AIM
ESP

	x	y	z
x	1.950	-0.094	-0.049
y	-0.094	2.514	-0.015
z	-0.049	-0.015	0.796

<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/3-21G

States and conformations

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