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	hartrees
Energy at 0K	-266.208950
Energy at 298.15K	-266.212873
HF Energy	-266.208950
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.142807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3891	3754	64.21
2	A	3789	3656	21.75
3	A	3733	3603	52.45
4	A	3079	2971	11.02
5	A	1851	1786	293.66
6	A	1675	1617	61.98
7	A	1410	1360	12.82
8	A	1290	1245	4.74
9	A	1118	1079	244.35
10	A	1086	1048	1.65
11	A	676	652	131.24
12	A	627	605	43.12
13	A	450	434	209.21
14	A	232	224	96.62
15	A	191	184	66.23
16	A	144	139	0.41
17	A	104	100	12.32
18	A	80	77	7.41

Atom	x (Å)	y (Å)	z (Å)
H1	1.869	0.490	-0.157
O2	2.395	-0.317	-0.098
O3	-0.252	0.942	0.014
H4	2.750	-0.296	0.796
H5	-0.968	1.595	-0.012
C6	-0.812	-0.289	0.005
O7	-1.990	-0.503	-0.001
H8	-0.002	-1.031	0.020

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9646	2.1754	1.5171	3.0484	2.7967	3.9880	2.4177
O2	0.9646		2.9328	0.9623	3.8692	3.2086	4.3898	2.5038
O3	2.1754	2.9328		3.3399	0.9696	1.3522	2.2604	1.9881
H4	1.5171	0.9623	3.3399		4.2489	3.6493	4.8115	2.9530
H5	3.0484	3.8692	0.9696	4.2489		1.8900	2.3334	2.7974
C6	2.7967	3.2086	1.3522	3.6493	1.8900		1.1974	1.0982
O7	3.9880	4.3898	2.2604	4.8115	2.3334	1.1974		2.0567
H8	2.4177	2.5038	1.9881	2.9530	2.7974	1.0982	2.0567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.874	H1	O3	H5	149.109
H1	O3	C6	102.374	O2	H1	O3	134.438
O3	C6	O7	124.788	O3	C6	H8	108.003
H5	O3	C6	107.847	O7	C6	H8	127.202

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYP/6-31G(2df,p)

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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All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)