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	hartrees
Energy at 0K	-263.782183
Energy at 298.15K	-263.787772
HF Energy	-263.313037
Counterpoise corrected energy	-263.761669
CP Energy at 298.15K	-263.765956
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.505779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3476	46.44
2	A	3382	3228	230.20
3	A	3152	3008	39.05
4	A	2801	2674	822.39
5	A	1761	1681	26.45
6	A	1700	1623	264.77
7	A	1556	1485	42.20
8	A	1453	1387	18.16
9	A	1214	1159	192.57
10	A	1198	1144	174.07
11	A	1066	1018	24.46
12	A	832	794	431.14
13	A	715	682	8.23
14	A	474	452	89.48
15	A	379	362	50.05
16	A	341	325	118.30
17	A	257	245	10.46
18	A	246	235	35.18

Atom	x (Å)	y (Å)	z (Å)
H1	0.535	0.937	-0.055
O2	-0.476	1.164	-0.004
O3	1.796	-0.040	-0.089
C4	-1.170	0.002	0.022
O5	-0.668	-1.149	-0.003
H6	-2.244	0.184	0.068
H7	2.339	-0.101	0.734
H8	1.180	-0.830	-0.114

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0379	1.5953	1.9471	2.4094	2.8826	2.2252	1.8821
O2	1.0379		2.5728	1.3545	2.3215	2.0231	3.1731	2.5946
O3	1.5953	2.5728		2.9689	2.7039	4.0495	0.9874	1.0024
C4	1.9471	1.3545	2.9689		1.2559	1.0901	3.5825	2.4969
O5	2.4094	2.3215	2.7039	1.2559		2.0654	3.2690	1.8789
H6	2.8826	2.0231	4.0495	1.0901	2.0654		4.6402	3.5758
H7	2.2252	3.1731	0.9874	3.5825	3.2690	4.6402		1.6109
H8	1.8821	2.5946	1.0024	2.4969	1.8789	3.5758	1.6109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.225	H1	O3	H7	117.028
H1	O3	H8	89.867	O2	H1	O3	154.844
O2	C4	O5	125.537	O2	C4	H6	111.243
O5	C4	H6	123.220	H7	O3	H8	108.101

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

using model chemistry: MP2/3-21G

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	0.460
2	O	-0.732
3	O	-0.768
4	C	0.614
5	O	-0.634
6	H	0.245
7	H	0.390
8	H	0.425

	x	y	z	Total
	0.458	-0.159	1.687	1.755
CHELPG
AIM
ESP

	x	y	z
x	3.802	-0.425	0.001
y	-0.425	1.429	0.174
z	0.001	0.174	3.421

<r²>	89.591
(<r²>)^1/2	9.465

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

using model chemistry: MP2/3-21G

States and conformations

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