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	hartrees
Energy at 0K	-39.927059
Energy at 298.15K	-39.929935
Nuclear repulsion energy	41.425121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3942	3773	88.89
2	A	3775	3613	128.80
3	A	3069	2937	91.42
4	A	2976	2849	83.05
5	A	1827	1749	105.57
6	A	1699	1626	81.25
7	A	1535	1469	13.48
8	A	1269	1215	8.62
9	A	1196	1145	9.10
10	A	554	530	203.62
11	A	340	325	117.63
12	A	200	191	10.58
13	A	170	163	63.99
14	A	160	153	17.64
15	A	15	15	150.15

Atom	x (Å)	y (Å)	z (Å)
H1	1.082	-0.462	-0.076
O2	1.838	0.153	-0.065
O3	-0.959	-0.688	-0.008
H4	2.509	-0.282	0.479
C5	-1.288	0.489	0.020
H6	-0.530	1.303	0.049
H7	-2.362	0.787	0.017

	H1	O2	O3	H4	C5	H6	H7
H1		0.9742	2.0551	1.5412	2.5557	2.3937	3.6652
O2	0.9742		2.9211	0.9675	3.1447	2.6343	4.2481
O3	2.0551	2.9211		3.5257	1.2222	2.0376	2.0359
H4	1.5412	0.9675	3.5257		3.9015	3.4542	5.0085
C5	2.5557	3.1447	1.2222	3.9015		1.1129	1.1149
H6	2.3937	2.6343	2.0376	3.4542	1.1129		1.9039
H7	3.6652	4.2481	2.0359	5.0085	1.1149	1.9039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.074	H1	O3	C5	99.327
O2	H1	O3	147.059	O3	C5	H6	121.451
O3	C5	H7	121.113	H6	C5	H7	117.436

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

using model chemistry: B1B95/CEP-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	0.375
2	O	-0.764
3	O	-0.110
4	H	0.366
5	C	-0.248
6	H	0.205
7	H	0.176

	x	y	z	Total
	-1.164	0.583	1.073	1.686
CHELPG
AIM
ESP

	x	y	z
x	3.471	-0.294	0.231
y	-0.294	3.133	-0.104
z	0.231	-0.104	1.705

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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