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	hartrees
Energy at 0K	-264.439301
Energy at 298.15K	-264.445346
Counterpoise corrected energy	-264.413402
CP Energy at 298.15K	-264.418983
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	127.144490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3437	3406	8.87
2	A	3024	2997	36.54
3	A	2571	2548	1052.43
4	A	1962	1945	542.36
5	A	1711	1696	395.43
6	A	1655	1640	61.97
7	A	1391	1379	180.34
8	A	1356	1344	73.62
9	A	1278	1267	338.57
10	A	1222	1211	59.08
11	A	1091	1081	227.10
12	A	1017	1008	1.78
13	A	731	725	3.71
14	A	570	565	62.21
15	A	498	493	46.55
16	A	458	454	135.74
17	A	312	309	0.20
18	A	285	283	22.40

Atom	x (Å)	y (Å)	z (Å)
H1	0.648	0.880	-0.063
O2	-0.462	1.164	-0.004
O3	1.686	-0.029	-0.096
C4	-1.119	0.003	0.023
O5	-0.578	-1.151	-0.004
H6	-2.213	0.117	0.072
H7	2.158	-0.067	0.790
H8	0.952	-0.811	-0.098

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.1477	1.3800	1.9743	2.3735	2.9644	1.9752	1.7178
O2	1.1477		2.4590	1.3336	2.3180	2.0414	3.0014	2.4305
O3	1.3800	2.4590		2.8075	2.5288	3.9055	1.0041	1.0718
C4	1.9743	1.3336	2.8075		1.2751	1.1014	3.3655	2.2285
O5	2.3735	2.3180	2.5288	1.2751		2.0706	3.0479	1.5709
H6	2.9644	2.0414	3.9055	1.1014	2.0706		4.4329	3.3029
H7	1.9752	3.0014	1.0041	3.3655	3.0479	4.4329		1.6714
H8	1.7178	2.4305	1.0718	2.2285	1.5709	3.3029	1.6714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	105.193	H1	O3	H7	110.904
H1	O3	H8	88.018	O2	H1	O3	153.103
O2	C4	O5	125.371	O2	C4	H6	113.590
O5	C4	H6	121.039	H7	O3	H8	107.198

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

using model chemistry: PBEPBE/3-21G

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	0.352
2	O	-0.512
3	O	-0.627
4	C	0.338
5	O	-0.469
6	H	0.223
7	H	0.349
8	H	0.346

	x	y	z	Total
	0.760	-0.050	1.658	1.824
CHELPG
AIM
ESP

	x	y	z
x	4.510	-0.109	0.351
y	-0.109	3.380	-0.012
z	0.351	-0.012	1.557

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/3-21G

States and conformations

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