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	hartrees
Energy at 0K	-264.718539
Energy at 298.15K	-264.724391
Counterpoise corrected energy	-264.695781
CP Energy at 298.15K	-264.700971
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	126.789697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3559	3434	19.60
2	A	3104	2995	4.84
3	A	3054	2947	639.06
4	A	2373	2289	869.07
5	A	1768	1706	142.98
6	A	1690	1631	167.38
7	A	1530	1477	81.56
8	A	1403	1354	28.41
9	A	1275	1230	187.75
10	A	1236	1192	128.71
11	A	1065	1027	3.15
12	A	974	940	454.88
13	A	737	711	5.09
14	A	529	511	73.92
15	A	430	415	24.32
16	A	392	378	160.01
17	A	290	280	5.10
18	A	267	257	31.83

Atom	x (Å)	y (Å)	z (Å)
H1	0.585	0.912	-0.055
O2	-0.461	1.152	-0.003
O3	1.727	-0.036	-0.092
C4	-1.138	0.003	0.022
O5	-0.623	-1.137	-0.003
H6	-2.218	0.157	0.068
H7	2.255	-0.096	0.747
H8	1.062	-0.816	-0.107

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0740	1.4852	1.9490	2.3791	2.9049	2.1091	1.7930
O2	1.0740		2.4916	1.3341	2.2953	2.0204	3.0815	2.4905
O3	1.4852	2.4916		2.8674	2.5968	3.9530	0.9924	1.0248
C4	1.9490	1.3341	2.8674		1.2512	1.0921	3.4705	2.3506
O5	2.3791	2.2953	2.5968	1.2512		2.0553	3.1509	1.7186
H6	2.9049	2.0204	3.9530	1.0921	2.0553		4.5308	3.4255
H7	2.1091	3.0815	0.9924	3.4705	3.1509	4.5308		1.6339
H8	1.7930	2.4905	1.0248	2.3506	1.7186	3.4255	1.6339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.574	H1	O3	H7	115.260
H1	O3	H8	89.227	O2	H1	O3	153.246
O2	C4	O5	125.170	O2	C4	H6	112.381
O5	C4	H6	122.448	H7	O3	H8	108.184

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: B3LYP/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	0.377
2	O	-0.567
3	O	-0.655
4	C	0.418
5	O	-0.501
6	H	0.212
7	H	0.354
8	H	0.363

	x	y	z	Total
	0.819	-0.125	1.605	1.806
CHELPG
AIM
ESP

	x	y	z
x	4.167	-0.121	0.343
y	-0.121	3.275	-0.013
z	0.343	-0.013	1.453

<r²>	85.338
(<r²>)^1/2	9.238

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)