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	hartrees
Energy at 0K	-265.485602
Energy at 298.15K	-265.489774
HF Energy	-264.776688
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.879553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
18	A	3830	3685
17	A	3705	3565
16	A	3658	3519
15	A	3160	3040
14	A	1813	1744
13	A	1762	1695
12	A	1427	1373
11	A	1354	1303
10	A	1169	1125
9	A	1082	1041
8	A	712	685
7	A	635	611
6	A	550	529
5	A	279	269
4	A	197	189
3	A	174	168
2	A	111	106
1	A	97	94

Atom	x (Å)	y (Å)	z (Å)
H1	-1.787	0.445	-0.137
O2	-2.408	-0.306	-0.090
O3	0.223	0.971	0.001
H4	-2.854	-0.188	0.764
C5	0.654	-0.169	-0.001
O6	1.964	-0.483	0.011
H7	0.030	-1.070	-0.013
H8	2.454	0.367	0.017

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9751	2.0824	1.5329	2.5214	3.8671	2.3687	4.2448
O2	0.9751		2.9254	0.9710	3.0663	4.3761	2.5550	4.9091
O3	2.0824	2.9254		3.3751	1.2191	2.2686	2.0504	2.3117
H4	1.5329	0.9710	3.3751		3.5909	4.8852	3.1137	5.3889
C5	2.5214	3.0663	1.2191	3.5909		1.3466	1.0968	1.8777
O6	3.8671	4.3761	2.2686	4.8852	1.3466		2.0218	0.9812
H7	2.3687	2.5550	2.0504	3.1137	1.0968	2.0218		2.8186
H8	4.2448	4.9091	2.3117	5.3889	1.8777	0.9812	2.8186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.938	H1	O3	C5	96.049
O2	H1	O3	143.654	O3	C5	O6	124.230
O3	C5	H7	124.510	C5	O6	H8	106.481
O6	C5	H7	111.260

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

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	0.473
2	O	-0.908
3	O	-0.569
4	H	0.429
5	C	0.547
6	O	-0.671
7	H	0.230
8	H	0.470

	x	y	z	Total
	1.633	0.272	1.488	2.226
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>	124.567
(<r²>)^1/2	11.161

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

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

States and conformations

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