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	hartrees
Energy at 0K	-266.039343
Energy at 298.15K	-266.044382
Counterpoise corrected energy	-266.039145
CP Energy at 298.15K	-266.044177
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.521062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3709	66.25
2	A	3425	3387	406.69
3	A	3040	3006	599.68
4	A	2963	2930	176.34
5	A	1705	1686	282.48
6	A	1587	1569	112.50
7	A	1428	1412	4.31
8	A	1335	1320	11.96
9	A	1183	1170	185.89
10	A	1028	1017	30.82
11	A	953	942	68.55
12	A	704	696	140.34
13	A	662	654	74.36
14	A	386	382	60.33
15	A	318	315	94.15
16	A	238	235	41.90
17	A	203	200	26.62
18	A	186	184	9.28

Atom	x (Å)	y (Å)	z (Å)
H1	0.438	0.947	-0.004
O2	-0.554	1.141	0.005
O3	1.864	-0.008	-0.097
C4	-1.185	-0.032	0.010
O5	-0.653	-1.134	0.003
H6	-2.281	0.108	0.021
H7	2.450	-0.080	0.674
H8	1.240	-0.771	-0.035

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0103	1.7194	1.8955	2.3505	2.8460	2.3580	1.8966
O2	1.0103		2.6790	1.3323	2.2777	2.0131	3.3099	2.6217
O3	1.7194	2.6790		3.0509	2.7597	4.1490	0.9705	0.9879
C4	1.8955	1.3323	3.0509		1.2237	1.1057	3.6947	2.5348
O5	2.3505	2.2777	2.7597	1.2237		2.0482	3.3450	1.9277
H6	2.8460	2.0131	4.1490	1.1057	2.0482		4.7793	3.6295
H7	2.3580	3.3099	0.9705	3.6947	3.3450	4.7793		1.5634
H8	1.8966	2.6217	0.9879	2.5348	1.9277	3.6295	1.5634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.228	H1	O3	H7	119.871
H1	O3	H8	84.335	O2	H1	O3	157.095
O2	C4	O5	125.975	O2	C4	H6	110.988
O5	C4	H6	123.036	H7	O3	H8	105.929

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: PBEPBEultrafine/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	0.236
2	O	-0.259
3	O	-0.333
4	C	-0.004
5	O	-0.479
6	H	0.452
7	H	0.145
8	H	0.242

	x	y	z	Total
	0.478	0.329	1.267	1.393
CHELPG
AIM
ESP

	x	y	z
x	6.207	-0.206	0.076
y	-0.206	5.462	0.009
z	0.076	0.009	3.765

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)