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	hartrees
Energy at 0K	-265.496537
Energy at 298.15K	-265.501516
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	123.251136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3811	3666
2	A	3656	3517
3	A	3375	3247
4	A	3111	2993
5	A	1808	1740
6	A	1752	1685
7	A	1499	1442
8	A	1422	1368
9	A	1236	1190
10	A	1075	1034
11	A	960	923
12	A	712	685
13	A	640	616
14	A	371	357
15	A	293	282
16	A	243	234
17	A	199	192
18	A	190	183

Atom	x (Å)	y (Å)	z (Å)
H1	0.401	0.962	-0.042
O2	-0.579	1.142	-0.003
O3	1.926	-0.002	-0.091
C4	-1.206	-0.037	0.018
O5	-0.673	-1.138	-0.002
H6	-2.296	0.103	0.057
H7	2.391	-0.069	0.760
H8	1.346	-0.791	-0.122

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9972	1.8044	1.8936	2.3594	2.8331	2.3803	1.9932
O2	0.9972		2.7548	1.3353	2.2818	2.0083	3.2965	2.7303
O3	1.8044	2.7548		3.1341	2.8375	4.2262	0.9723	0.9799
C4	1.8936	1.3353	3.1341		1.2239	1.0999	3.6729	2.6649
O5	2.3594	2.2818	2.8375	1.2239		2.0445	3.3329	2.0517
H6	2.8331	2.0083	4.2262	1.0999	2.0445		4.7428	3.7547
H7	2.3803	3.2965	0.9723	3.6729	3.3329	4.7428		1.5462
H8	1.9932	2.7303	0.9799	2.6649	2.0517	3.7547	1.5462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.672	H1	O3	H7	114.670
H1	O3	H8	86.051	O2	H1	O3	158.071
O2	C4	O5	126.098	O2	C4	H6	110.749
O5	C4	H6	123.153	H7	O3	H8	104.752

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

using model chemistry: CCSD(T)/6-31G*

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	0.528
2	O	-0.714
3	O	-0.915
4	C	0.556
5	O	-0.583
6	H	0.191
7	H	0.448
8	H	0.488

	x	y	z	Total
	0.049	0.187	1.546	1.558
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>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCSD(T)/6-31G*

States and conformations

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