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	hartrees
Energy at 0K	-190.915372
Energy at 298.15K	-190.918630
Nuclear repulsion energy	69.241387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3926	3770	59.74
2	A	3789	3638	104.92
3	A	3016	2896	67.55
4	A	2925	2809	74.54
5	A	1827	1754	100.53
6	A	1658	1592	52.73
7	A	1528	1467	14.58
8	A	1277	1226	7.42
9	A	1218	1170	3.58
10	A	612	588	224.54
11	A	301	289	56.50
12	A	232	223	72.33
13	A	185	177	111.76
14	A	183	176	13.22
15	A	161	154	29.99

Atom	x (Å)	y (Å)	z (Å)
H1	1.085	-0.508	-0.149
O2	1.827	0.105	-0.094
O3	-0.971	-0.676	0.003
H4	2.169	-0.030	0.791
C5	-1.231	0.498	0.010
H6	-0.434	1.260	-0.017
H7	-2.277	0.854	0.042

	H1	O2	O3	H4	C5	H6	H7
H1		0.9643	2.0681	1.5124	2.5299	2.3341	3.6323
O2	0.9643		2.9064	0.9583	3.0849	2.5394	4.1740
O3	2.0681	2.9064		3.3012	1.2023	2.0088	2.0119
H4	1.5124	0.9583	3.3012		3.5287	3.0151	4.5948
C5	2.5299	3.0849	1.2023	3.5287		1.1031	1.1054
H6	2.3341	2.5394	2.0088	3.0151	1.1031		1.8885
H7	3.6323	4.1740	2.0119	4.5948	1.1054	1.8885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.749	H1	O3	C5	97.834
O2	H1	O3	144.326	O3	C5	H6	121.169
O3	C5	H7	121.287	H6	C5	H7	117.544

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

using model chemistry: B1B95/6-311G**

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	0.253
2	O	-0.496
3	O	-0.280
4	H	0.240
5	C	0.072
6	H	0.110
7	H	0.101

	x	y	z	Total
	-1.421	1.082	1.462	2.308
CHELPG
AIM
ESP

	x	y	z
x	3.620	-0.308	0.144
y	-0.308	3.416	-0.001
z	0.144	-0.001	2.064

<r²>	74.360
(<r²>)^1/2	8.623

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

using model chemistry: B1B95/6-311G**

States and conformations

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