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	hartrees
Energy at 0K	-263.786154
Energy at 298.15K	-263.790738
HF Energy	-263.295223
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.159427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
18	A	3569	3535
17	A	3444	3412
16	A	3431	3398
15	A	3167	3138
14	A	1748	1732
13	A	1662	1646
12	A	1409	1396
11	A	1351	1338
10	A	1122	1112
9	A	1067	1057
8	A	675	669
7	A	627	621
6	A	601	596
5	A	323	320
4	A	273	270
3	A	221	219
2	A	158	157
1	A	146	145

Atom	x (Å)	y (Å)	z (Å)
H1	-1.759	0.516	-0.145
O2	-2.269	-0.337	-0.093
O3	0.192	1.040	0.009
H4	-2.682	-0.343	0.811
C5	0.576	-0.141	-0.012
O6	1.902	-0.529	0.011
H7	-0.089	-1.003	-0.051
H8	2.478	0.287	0.039

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9951	2.0267	1.5817	2.4292	3.8104	2.2591	4.2476
O2	0.9951		2.8225	0.9937	2.8526	4.1765	2.2797	4.7899
O3	2.0267	2.8225		3.2890	1.2423	2.3207	2.0630	2.4070
H4	1.5817	0.9937	3.2890		3.3659	4.6568	2.8111	5.2555
C5	2.4292	2.8526	1.2423	3.3659		1.3819	1.0886	1.9509
O6	3.8104	4.1765	2.3207	4.6568	1.3819		2.0472	0.9995
H7	2.2591	2.2797	2.0630	2.8111	1.0886	2.0472		2.8743
H8	4.2476	4.7899	2.4070	5.2555	1.9509	0.9995	2.8743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.370	H1	O3	C5	92.846
O2	H1	O3	135.334	O3	C5	O6	124.249
O3	C5	H7	124.384	C5	O6	H8	108.946
O6	C5	H7	111.367

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

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	0.396
2	O	-0.754
3	O	-0.610
4	H	0.357
5	C	0.590
6	O	-0.679
7	H	0.288
8	H	0.410

	x	y	z	Total
	1.193	0.483	1.662	2.102
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>	117.461
(<r²>)^1/2	10.838

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

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

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)