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	hartrees
Energy at 0K	-189.842478
Energy at 298.15K	-189.845164
Nuclear repulsion energy	30.819009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3406	23.50
2	A	3368	3250	149.94
3	A	2998	2893	130.91
4	A	2938	2835	33.44
5	A	1748	1687	54.47
6	A	1724	1664	43.97
7	A	1569	1515	21.81
8	A	1280	1235	8.76
9	A	1223	1181	6.91
10	A	522	504	196.22
11	A	352	340	116.25
12	A	176	170	20.86
13	A	147	142	3.87
14	A	71	69	132.25
15	A	27	26	27.26

Atom	x (Å)	y (Å)	z (Å)
H1	-1.095	-0.186	-0.001
O2	-2.011	0.218	-0.000
O3	0.832	-0.620	-0.000
H4	-2.623	-0.566	0.003
C5	1.555	0.376	0.000
H6	1.157	1.403	0.001
H7	2.656	0.311	0.000

	H1	O2	O3	H4	C5	H6	H7
H1		1.0012	1.9754	1.5749	2.7090	2.7560	3.7834
O2	1.0012		2.9641	0.9952	3.5695	3.3817	4.6674
O3	1.9754	2.9641		3.4559	1.2306	2.0495	2.0475
H4	1.5749	0.9952	3.4559		4.2833	4.2621	5.3513
C5	2.7090	3.5695	1.2306	4.2833		1.1026	1.1023
H6	2.7560	3.3817	2.0495	4.2621	1.1026		1.8551
H7	3.7834	4.6674	2.0475	5.3513	1.1023	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.154	H1	O3	C5	113.293
O2	H1	O3	168.862	O3	C5	H6	122.811
O3	C5	H7	122.621	H6	C5	H7	114.568

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

using model chemistry: B3LYPultrafine_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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	x	y	z	Total
	2.708	-0.249	0.007	2.719
CHELPG
AIM
ESP

	x	y	z
x	1.843	-0.110	-0.041
y	-0.110	2.452	-0.009
z	-0.041	-0.009	0.770

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/3-21G

States and conformations

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