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	hartrees
Energy at 0K	-263.301559
Energy at 298.15K	-263.306111
Counterpoise corrected energy	-263.293669
CP Energy at 298.15K	-263.297435
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	119.277162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3939	3567	58.98
17	A	3856	3492	74.30
16	A	3806	3446	52.91
15	A	3395	3075	5.04
14	A	1892	1713	300.45
13	A	1816	1645	134.52
12	A	1532	1388	6.88
11	A	1433	1298	25.92
10	A	1243	1125	0.36
9	A	1197	1084	280.62
8	A	699	633	298.16
7	A	680	616	33.00
6	A	593	537	526.38
5	A	348	316	137.36
4	A	222	201	128.97
3	A	208	189	3.04
2	A	148	134	36.82
1	A	127	115	19.41

Atom	x (Å)	y (Å)	z (Å)
H1	-1.768	0.511	-0.140
O2	-2.264	-0.320	-0.083
O3	0.193	0.986	0.007
H4	-2.834	-0.284	0.695
C5	0.594	-0.152	-0.005
O6	1.894	-0.489	0.011
H7	-0.039	-1.014	-0.030
H8	2.485	0.280	0.027

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9689	2.0237	1.5703	2.4569	3.7998	2.3086	4.2628
O2	0.9689		2.7840	0.9657	2.8634	4.1625	2.3314	4.7875
O3	2.0237	2.7840		3.3545	1.2063	2.2519	2.0142	2.3982
H4	1.5703	0.9657	3.3545		3.5013	4.7823	2.9790	5.3905
C5	2.4569	2.8634	1.2063	3.5013		1.3439	1.0699	1.9400
O6	3.7998	4.1625	2.2519	4.7823	1.3439		2.0034	0.9696
H7	2.3086	2.3314	2.0142	2.9790	1.0699	2.0034		2.8365
H8	4.2628	4.7875	2.3982	5.3905	1.9400	0.9696	2.8365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	108.520	H1	O3	C5	95.709
O2	H1	O3	133.839	O3	C5	O6	123.933
O3	C5	H7	124.369	C5	O6	H8	112.977
O6	C5	H7	111.698

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

using model chemistry: HF/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	0.402
2	O	-0.772
3	O	-0.615
4	H	0.366
5	C	0.625
6	O	-0.701
7	H	0.280
8	H	0.415

	x	y	z	Total
	1.011	0.632	1.486	1.906
CHELPG
AIM
ESP

	x	y	z
x	3.303	-0.011	-0.338
y	-0.011	2.773	-0.012
z	-0.338	-0.012	1.300

<r²>	116.026
(<r²>)^1/2	10.772

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

using model chemistry: HF/3-21G

States and conformations

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