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	hartrees
Energy at 0K	-189.974163
Energy at 298.15K	-189.976878
HF Energy	-189.974163
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.465625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4207	3822	132.96
2	A	4078	3705	110.27
3	A	3206	2913	72.24
4	A	3120	2835	52.27
5	A	1984	1803	160.69
6	A	1742	1583	99.64
7	A	1661	1509	28.47
8	A	1384	1257	17.76
9	A	1350	1226	1.17
10	A	467	424	172.50
11	A	339	308	122.58
12	A	159	145	30.94
13	A	154	140	0.30
14	A	74	68	95.22
15	A	64	58	141.13

Atom	x (Å)	y (Å)	z (Å)
H1	1.142	-0.432	-0.059
O2	1.884	0.156	-0.058
O3	-0.954	-0.661	-0.009
H4	2.566	-0.271	0.429
C5	-1.346	0.458	0.018
H6	-0.660	1.304	0.040
H7	-2.412	0.689	0.021

	H1	O2	O3	H4	C5	H6	H7
H1		0.9469	2.1099	1.5138	2.6434	2.5045	3.7278
O2	0.9469		2.9543	0.9410	3.2445	2.7924	4.3295
O3	2.1099	2.9543		3.5691	1.1851	1.9874	1.9864
H4	1.5138	0.9410	3.5691		4.0000	3.6105	5.0859
C5	2.6434	3.2445	1.1851	4.0000		1.0896	1.0911
H6	2.5045	2.7924	1.9874	3.6105	1.0896		1.8572
H7	3.7278	4.3295	1.9864	5.0859	1.0911	1.8572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.609	H1	O3	C5	103.080
O2	H1	O3	147.743	O3	C5	H6	121.728
O3	C5	H7	121.494	H6	C5	H7	116.779

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

using model chemistry: HF/TZVP

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	0.292
2	O	-0.577
3	O	-0.397
4	H	0.274
5	C	0.264
6	H	0.081
7	H	0.064

	x	y	z	Total
	-1.297	0.583	0.356	1.466
CHELPG
AIM
ESP

	x	y	z
x	3.500	-0.425	0.047
y	-0.425	3.414	-0.006
z	0.047	-0.006	1.854

<r²>	80.388
(<r²>)^1/2	8.966

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

using model chemistry: HF/TZVP

States and conformations

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