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	hartrees
Energy at 0K	-266.046487
Energy at 298.15K	-266.051541
HF Energy	-266.046487
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.578780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3719	62.34
2	A	3449	3407	375.43
3	A	3039	3002	590.64
4	A	2964	2928	194.93
5	A	1712	1691	278.61
6	A	1597	1578	102.60
7	A	1434	1417	4.02
8	A	1340	1323	11.33
9	A	1188	1173	182.39
10	A	1034	1021	41.89
11	A	965	953	65.73
12	A	710	702	169.13
13	A	667	659	68.93
14	A	385	380	66.97
15	A	321	317	86.52
16	A	244	241	46.29
17	A	204	202	29.96
18	A	189	187	6.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.400	0.975	-0.006
O2	-0.586	1.140	0.005
O3	1.864	0.010	-0.088
C4	-1.187	-0.049	0.011
O5	-0.638	-1.139	-0.001
H6	-2.286	0.073	0.027
H7	2.576	-0.056	0.564
H8	1.313	-0.793	0.013

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0003	1.7551	1.8891	2.3552	2.8339	2.4746	1.9902
O2	1.0003		2.6999	1.3325	2.2800	2.0073	3.4271	2.7103
O3	1.7551	2.6999		3.0532	2.7542	4.1520	0.9679	0.9797
C4	1.8891	1.3325	3.0532		1.2209	1.1058	3.8039	2.6083
O5	2.3552	2.2800	2.7542	1.2209		2.0463	3.4382	1.9806
H6	2.8339	2.0073	4.1520	1.1058	2.0463		4.8936	3.7016
H7	2.4746	3.4271	0.9679	3.8039	3.4382	4.8936		1.5635
H8	1.9902	2.7103	0.9797	2.6083	1.9806	3.7016	1.5635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.299	H1	O3	H7	128.321
H1	O3	H8	88.681	O2	H1	O3	156.039
O2	C4	O5	126.433	O2	C4	H6	110.478
O5	C4	H6	123.089	H7	O3	H8	106.796

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.243
3	O	-0.391
4	C	0.202
5	O	-0.325
6	H	0.089
7	H	0.214
8	H	0.217

	x	y	z	Total
	0.508	0.300	1.330	1.455
CHELPG
AIM
ESP

	x	y	z
x	5.617	-0.204	0.146
y	-0.204	4.805	-0.002
z	0.146	-0.002	3.080

<r²>	92.350
(<r²>)^1/2	9.610

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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