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	hartrees
Energy at 0K	-190.909775
Energy at 298.15K	-190.912892
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.950600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3685	60.80
2	A'	3576	3437	199.98
3	A'	3109	2988	56.44
4	A'	3005	2888	64.05
5	A'	1683	1618	34.85
6	A'	1592	1530	162.80
7	A'	1522	1463	40.29
8	A'	1255	1207	3.06
9	A'	449	431	184.56
10	A'	215	207	26.84
11	A'	113	108	75.17
12	A"	1213	1166	21.88
13	A"	571	549	236.38
14	A"	217	209	1.24
15	A"	71	69	229.01

Atom	x (Å)	y (Å)
H1	-1.024	-0.490
O2	-0.947	-1.471
O3	0.000	1.127
H4	-1.821	-1.901
C5	1.169	0.692
H6	1.374	-0.390
H7	2.030	1.382

	H1	O2	O3	H4	C5	H6	H7
H1		0.9845	1.9139	1.6205	2.4917	2.4007	3.5823
O2	0.9845		2.7651	0.9741	3.0259	2.5602	4.1232
O3	1.9139	2.7651		3.5332	1.2471	2.0467	2.0457
H4	1.6205	0.9741	3.5332		3.9578	3.5342	5.0603
C5	2.4917	3.0259	1.2471	3.9578		1.1016	1.1032
H6	2.4007	2.5602	2.0467	3.5342	1.1016		1.8897
H7	3.5823	4.1232	2.0457	5.0603	1.1032	1.8897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	111.660	H1	O3	C5	101.974
O2	H1	O3	143.095	O3	C5	H6	121.127
O3	C5	H7	120.889	H6	C5	H7	117.984

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

using model chemistry: B3LYPultrafine/LANL2DZ

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	0.382
2	O	-0.759
3	O	-0.249
4	H	0.350
5	C	-0.136
6	H	0.227
7	H	0.185

	x	y	z	Total
	0.939	0.417	0.000	1.027
CHELPG
AIM
ESP

	x	y	z
x	3.729	0.343	0.000
y	0.343	2.960	0.000
z	0.000	0.000	1.163

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/LANL2DZ

States and conformations

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