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	hartrees
Energy at 0K	-266.326138
Energy at 298.15K	-266.331007
Counterpoise corrected energy	-266.325957
CP Energy at 298.15K	-266.330805
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.259454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3736	90.55
2	A	3637	3519	256.65
3	A	3332	3224	587.95
4	A	3050	2950	72.86
5	A	1767	1709	332.40
6	A	1622	1569	126.40
7	A	1450	1403	1.95
8	A	1386	1341	16.35
9	A	1210	1170	223.32
10	A	1068	1034	7.09
11	A	920	891	115.68
12	A	699	676	43.18
13	A	614	594	151.05
14	A	366	354	66.67
15	A	272	263	97.06
16	A	217	210	28.88
17	A	190	184	41.14
18	A	171	166	13.09

Atom	x (Å)	y (Å)	z (Å)
H1	0.401	0.965	0.003
O2	-0.575	1.131	0.007
O3	1.898	-0.001	-0.090
C4	-1.202	-0.038	0.007
O5	-0.672	-1.126	0.004
H6	-2.289	0.101	0.012
H7	2.563	-0.084	0.600
H8	1.325	-0.785	-0.026

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9901	1.7838	1.8911	2.3500	2.8256	2.4755	1.9795
O2	0.9901		2.7211	1.3261	2.2583	1.9995	3.4161	2.6984
O3	1.7838	2.7211		3.1015	2.8064	4.1892	0.9617	0.9731
C4	1.8911	1.3261	3.1015		1.2102	1.0958	3.8111	2.6355
O5	2.3500	2.2583	2.8064	1.2102		2.0297	3.4497	2.0259
H6	2.8256	1.9995	4.1892	1.0958	2.0297		4.8903	3.7213
H7	2.4755	3.4161	0.9617	3.8111	3.4497	4.8903		1.5539
H8	1.9795	2.6984	0.9731	2.6355	2.0259	3.7213	1.5539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.602	H1	O3	H7	126.099
H1	O3	H8	86.522	O2	H1	O3	156.623
O2	C4	O5	125.790	O2	C4	H6	110.950
O5	C4	H6	123.260	H7	O3	H8	106.870

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

using model chemistry: B3LYP/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	0.268
2	O	-0.302
3	O	-0.373
4	C	0.013
5	O	-0.527
6	H	0.508
7	H	0.155
8	H	0.259

	x	y	z	Total
	0.586	0.290	1.198	1.365
CHELPG
AIM
ESP

	x	y	z
x	5.697	-0.175	0.077
y	-0.175	5.181	0.005
z	0.077	0.005	3.592

<r²>	94.343
(<r²>)^1/2	9.713

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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