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	hartrees
Energy at 0K	-263.807243
Energy at 298.15K	-263.812769
HF Energy	-263.312670
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.131175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3569	3536
2	A	3357	3325
3	A	3081	3052
4	A	2871	2844
5	A	1757	1741
6	A	1693	1677
7	A	1544	1530
8	A	1426	1413
9	A	1185	1174
10	A	1170	1159
11	A	1043	1033
12	A	816	808
13	A	703	696
14	A	463	459
15	A	370	367
16	A	332	329
17	A	255	253
18	A	238	236

Atom	x (Å)	y (Å)	z (Å)
H1	0.524	0.948	-0.054
O2	-0.485	1.166	-0.003
O3	1.808	-0.036	-0.090
C4	-1.176	-0.005	0.021
O5	-0.666	-1.150	-0.002
H6	-2.256	0.174	0.066
H7	2.341	-0.098	0.744
H8	1.193	-0.830	-0.117

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0337	1.6177	1.9503	2.4127	2.8884	2.2431	1.9008
O2	1.0337		2.5902	1.3597	2.3234	2.0314	3.1847	2.6106
O3	1.6177	2.5902		2.9862	2.7147	4.0721	0.9916	1.0043
C4	1.9503	1.3597	2.9862		1.2543	1.0952	3.5922	2.5132
O5	2.4127	2.3234	2.7147	1.2543		2.0697	3.2727	1.8906
H6	2.8884	2.0314	4.0721	1.0952	2.0697		4.6548	3.5971
H7	2.2431	3.1847	0.9916	3.5922	3.2727	4.6548		1.6107
H8	1.9008	2.6106	1.0043	2.5132	1.8906	3.5971	1.6107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.382	H1	O3	H7	116.494
H1	O3	H8	89.779	O2	H1	O3	154.709
O2	C4	O5	125.405	O2	C4	H6	111.226
O5	C4	H6	123.368	H7	O3	H8	107.610

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

using model chemistry: CCSD(T)/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	0.458
2	O	-0.731
3	O	-0.764
4	C	0.613
5	O	-0.631
6	H	0.245
7	H	0.388
8	H	0.423

	x	y	z	Total
	0.382	-0.187	1.690	1.743
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	90.232
(<r²>)^1/2	9.499

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

using model chemistry: CCSD(T)/3-21G

States and conformations

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