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	hartrees
Energy at 0K	-190.879518
Energy at 298.15K	-190.882625
HF Energy	-190.664715
Nuclear repulsion energy	69.024874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3746	78.31
2	A	3739	3588	162.56
3	A	3043	2920	62.35
4	A	2957	2837	66.79
5	A	1773	1701	75.67
6	A	1671	1603	54.96
7	A	1538	1475	20.24
8	A	1281	1229	7.82
9	A	1222	1173	4.35
10	A	563	540	173.38
11	A	318	305	70.74
12	A	210	202	26.06
13	A	186	178	37.60
14	A	151	145	60.60
15	A	121	116	69.40

Atom	x (Å)	y (Å)	z (Å)
H1	1.051	-0.480	-0.122
O2	1.814	0.114	-0.095
O3	-0.940	-0.678	-0.001
H4	2.201	-0.048	0.769
C5	-1.245	0.492	0.016
H6	-0.480	1.280	-0.015
H7	-2.298	0.809	0.038

	H1	O2	O3	H4	C5	H6	H7
H1		0.9673	2.0046	1.5174	2.4973	2.3356	3.5928
O2	0.9673		2.8670	0.9598	3.0839	2.5744	4.1727
O3	2.0046	2.8670		3.2946	1.2096	2.0118	2.0147
H4	1.5174	0.9598	3.2946		3.5680	3.0928	4.6382
C5	2.4973	3.0839	1.2096	3.5680		1.0986	1.1005
H6	2.3356	2.5744	2.0118	3.0928	1.0986		1.8793
H7	3.5928	4.1727	2.0147	4.6382	1.1005	1.8793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.884	H1	O3	C5	98.954
O2	H1	O3	147.361	O3	C5	H6	121.209
O3	C5	H7	121.342	H6	C5	H7	117.431

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.260
2	O	-0.496
3	O	-0.310
4	H	0.226
5	C	0.149
6	H	0.080
7	H	0.091

	x	y	z
x	4.076	-0.294	0.135
y	-0.294	3.708	-0.022
z	0.135	-0.022	2.472

<r²>	75.124
(<r²>)^1/2	8.667

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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