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	hartrees
Energy at 0K	-189.982525
Energy at 298.15K	-189.985165
Counterpoise corrected energy	-189.982421
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.222040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4204	3828	147.63
2	A	4074	3709	124.57
3	A	3187	2902	65.06
4	A	3107	2829	59.28
5	A	1978	1800	156.19
6	A	1760	1603	98.33
7	A	1650	1502	32.31
8	A	1374	1251	19.24
9	A	1346	1225	3.87
10	A	455	414	116.66
11	A	327	298	99.24
12	A	148	135	30.49
13	A	145	132	0.00
14	A	64	58	151.35
15	A	63	57	47.24

Atom	x (Å)	y (Å)	z (Å)
H1	1.170	-0.393	-0.000
O2	1.923	0.178	-0.000
O3	-0.945	-0.652	-0.000
H4	2.683	-0.375	0.001
C5	-1.404	0.438	0.000
H6	-0.772	1.327	0.000
H7	-2.483	0.602	-0.000

	H1	O2	O3	H4	C5	H6	H7
H1		0.9448	2.1304	1.5126	2.7043	2.5938	3.7855
O2	0.9448		2.9851	0.9402	3.3367	2.9295	4.4257
O3	2.1304	2.9851		3.6376	1.1821	1.9857	1.9842
H4	1.5126	0.9402	3.6376		4.1664	3.8513	5.2567
C5	2.7043	3.3367	1.1821	4.1664		1.0905	1.0912
H6	2.5938	2.9295	1.9857	3.8513	1.0905		1.8574
H7	3.7855	4.4257	1.9842	5.2567	1.0912	1.8574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.731	H1	O3	C5	105.874
O2	H1	O3	149.806	O3	C5	H6	121.754
O3	C5	H7	121.525	H6	C5	H7	116.722

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

using model chemistry: HF/aug-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	0.294
2	O	-0.449
3	O	-0.532
4	H	0.176
5	C	-0.547
6	H	0.539
7	H	0.519

	x	y	z	Total
	-1.382	0.683	0.003	1.541
CHELPG
AIM
ESP

	x	y	z
x	4.086	-0.325	0.000
y	-0.325	3.903	0.000
z	0.000	0.000	2.819

<r²>	81.725
(<r²>)^1/2	9.040

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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