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	hartrees
Energy at 0K	-264.914393
Energy at 298.15K	-264.918905
Counterpoise corrected energy	-264.913786
CP Energy at 298.15K	-264.918257
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	123.735172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4227	3830	144.47
2	A	4093	3708	99.40
3	A	3928	3559	441.87
4	A	3237	2932	59.27
5	A	1962	1778	473.20
6	A	1747	1583	147.39
7	A	1549	1403	4.87
8	A	1492	1352	26.58
9	A	1315	1192	281.56
10	A	1203	1090	0.05
11	A	872	790	174.60
12	A	740	671	49.18
13	A	500	453	134.81
14	A	334	303	85.20
15	A	194	175	56.80
16	A	178	161	15.89
17	A	159	144	104.61
18	A	135	123	16.78

Atom	x (Å)	y (Å)	z (Å)
H1	0.314	0.984	0.003
O2	-0.633	1.106	0.007
O3	1.989	0.015	-0.071
C4	-1.240	-0.050	0.005
O5	-0.708	-1.106	0.004
H6	-2.317	0.074	0.007
H7	2.754	-0.073	0.466
H8	1.510	-0.799	-0.023

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9546	1.9363	1.8658	2.3265	2.7839	2.6994	2.1470
O2	0.9546		2.8408	1.3055	2.2138	1.9755	3.6159	2.8676
O3	1.9363	2.8408		3.2298	2.9216	4.3069	0.9396	0.9452
C4	1.8658	1.3055	3.2298		1.1826	1.0846	4.0205	2.8501
O5	2.3265	2.2138	2.9216	1.1826		1.9953	3.6429	2.2398
H6	2.7839	1.9755	4.3069	1.0846	1.9953		5.0944	3.9257
H7	2.6994	3.6159	0.9396	4.0205	3.6429	5.0944		1.5211
H8	2.1470	2.8676	0.9452	2.8501	2.2398	3.9257	1.5211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.318	H1	O3	H7	136.843
H1	O3	H8	89.481	O2	H1	O3	157.240
O2	C4	O5	125.610	O2	C4	H6	111.152
O5	C4	H6	123.238	H7	O3	H8	107.619

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

using model chemistry: HF/6-311+G(3df,2pd)

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	0.267
2	O	-0.538
3	O	-0.331
4	C	1.000
5	O	-0.775
6	H	0.049
7	H	0.097
8	H	0.231

	x	y	z	Total
	0.671	0.284	1.015	1.249
CHELPG
AIM
ESP

	x	y	z
x	4.550	-0.134	0.069
y	-0.134	4.332	0.006
z	0.069	0.006	3.038

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2pd)

States and conformations

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