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	hartrees
Energy at 0K	-265.904855
Energy at 298.15K	-265.910189
Counterpoise corrected energy	-265.897535
CP Energy at 298.15K	-265.902712
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.825616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3622	46.10
2	A	3355	3300	388.75
3	A	3005	2955	26.37
4	A	2885	2837	770.74
5	A	1743	1714	242.75
6	A	1688	1660	115.21
7	A	1487	1462	1.24
8	A	1362	1339	10.98
9	A	1221	1201	159.04
10	A	1074	1057	93.48
11	A	991	975	27.67
12	A	811	798	326.89
13	A	692	681	15.71
14	A	431	424	87.10
15	A	362	356	69.38
16	A	289	284	51.35
17	A	235	231	8.45
18	A	221	217	12.75

Atom	x (Å)	y (Å)	z (Å)
H1	0.468	0.934	-0.044
O2	-0.534	1.147	-0.004
O3	1.850	-0.016	-0.095
C4	-1.168	-0.024	0.018
O5	-0.645	-1.140	-0.002
H6	-2.266	0.121	0.058
H7	2.232	-0.060	0.805
H8	1.204	-0.776	-0.116

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0253	1.6780	1.8970	2.3542	2.8548	2.1956	1.8633
O2	1.0253		2.6543	1.3314	2.2893	2.0142	3.1243	2.5945
O3	1.6780	2.6543		3.0201	2.7377	4.1216	0.9787	0.9973
C4	1.8970	1.3314	3.0201		1.2326	1.1088	3.4900	2.4922
O5	2.3542	2.2893	2.7377	1.2326		2.0551	3.1768	1.8880
H6	2.8548	2.0142	4.1216	1.1088	2.0551		4.5636	3.5890
H7	2.1956	3.1243	0.9787	3.4900	3.1768	4.5636		1.5545
H8	1.8633	2.5945	0.9973	2.4922	1.8880	3.5890	1.5545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.484	H1	O3	H7	108.593
H1	O3	H8	84.198	O2	H1	O3	157.456
O2	C4	O5	126.421	O2	C4	H6	110.934
O5	C4	H6	122.646	H7	O3	H8	103.753

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.417
2	O	-0.503
3	O	-0.763
4	C	0.310
5	O	-0.420
6	H	0.154
7	H	0.398
8	H	0.408

	x	y	z	Total
	0.367	0.200	1.492	1.549
CHELPG
AIM
ESP

	x	y	z
x	4.748	-0.184	0.196
y	-0.184	3.899	0.000
z	0.196	0.000	2.148

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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