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	hartrees
Energy at 0K	-265.885652
Energy at 298.15K	-265.889546
Counterpoise corrected energy	-265.881525
CP Energy at 298.15K	-265.885072
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.518130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3675	46.26
2	A	3607	3555	18.49
3	A	3542	3491	30.82
4	A	3020	2977	10.37
5	A	1803	1777	260.96
6	A	1690	1666	64.31
7	A	1363	1344	14.14
8	A	1248	1230	4.76
9	A	1084	1069	235.97
10	A	1034	1020	4.64
11	A	691	681	138.12
12	A	600	592	46.94
13	A	469	462	250.85
14	A	238	234	97.47
15	A	175	173	79.92
16	A	143	141	0.21
17	A	108	107	11.55
18	A	87	86	11.19

Atom	x (Å)	y (Å)	z (Å)
H1	1.838	0.488	-0.195
O2	2.375	-0.325	-0.094
O3	-0.245	0.968	0.010
H4	2.631	-0.297	0.849
H5	-1.009	1.592	0.012
C6	-0.787	-0.290	-0.002
O7	-1.978	-0.521	0.005
H8	0.044	-1.023	-0.020

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9798	2.1471	1.5286	3.0607	2.7450	3.9523	2.3526
O2	0.9798		2.9228	0.9772	3.8906	3.1634	4.3581	2.4343
O3	2.1471	2.9228		3.2517	0.9871	1.3695	2.2847	2.0114
H4	1.5286	0.9772	3.2517		4.1860	3.5227	4.6910	2.8242
H5	3.0607	3.8906	0.9871	4.1860		1.8949	2.3245	2.8190
C6	2.7450	3.1634	1.3695	3.5227	1.8949		1.2130	1.1082
O7	3.9523	4.3581	2.2847	4.6910	2.3245	1.2130		2.0831
H8	2.3526	2.4343	2.0114	2.8242	2.8190	1.1082	2.0831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.716	H1	O3	H5	153.205
H1	O3	C6	100.281	O2	H1	O3	134.961
O3	C6	O7	124.321	O3	C6	H8	108.091
H5	O3	C6	105.902	O7	C6	H8	127.588

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

using model chemistry: PBEPBE/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	0.397
2	O	-0.768
3	O	-0.512
4	H	0.380
5	H	0.401
6	C	0.294
7	O	-0.372
8	H	0.179

	x	y	z	Total
	0.487	2.282	1.387	2.715
CHELPG
AIM
ESP

	x	y	z
x	4.567	0.050	0.188
y	0.050	3.773	-0.031
z	0.188	-0.031	2.235

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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