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	hartrees
Energy at 0K	-266.317327
Energy at 298.15K	-266.322218
HF Energy	-266.317327
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.224985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3735	85.47
2	A	3661	3535	190.48
3	A	3318	3203	606.01
4	A	3056	2951	81.71
5	A	1775	1713	341.20
6	A	1606	1550	139.38
7	A	1459	1409	1.43
8	A	1393	1345	15.70
9	A	1212	1171	235.83
10	A	1068	1032	12.66
11	A	934	901	159.24
12	A	701	677	39.99
13	A	597	576	178.18
14	A	380	367	90.64
15	A	265	256	98.54
16	A	230	222	31.74
17	A	194	187	56.38
18	A	173	167	10.57

Atom	x (Å)	y (Å)	z (Å)
H1	0.408	0.966	-0.002
O2	-0.571	1.131	0.006
O3	1.888	-0.000	-0.084
C4	-1.201	-0.036	0.009
O5	-0.675	-1.126	0.004
H6	-2.289	0.107	0.017
H7	2.596	-0.085	0.563
H8	1.355	-0.813	-0.037

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9925	1.7695	1.8955	2.3560	2.8301	2.4925	2.0155
O2	0.9925		2.7083	1.3266	2.2603	2.0003	3.4379	2.7370
O3	1.7695	2.7083		3.0911	2.8012	4.1794	0.9626	0.9730
C4	1.8955	1.3266	3.0911		1.2110	1.0966	3.8382	2.6724
O5	2.3560	2.2603	2.8012	1.2110		2.0309	3.4785	2.0548
H6	2.8301	2.0003	4.1794	1.0966	2.0309		4.9191	3.7584
H7	2.4925	3.4379	0.9626	3.8382	3.4785	4.9191		1.5590
H8	2.0155	2.7370	0.9730	2.6724	2.0548	3.7584	1.5590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.778	H1	O3	H7	129.237
H1	O3	H8	89.741	O2	H1	O3	156.388
O2	C4	O5	125.864	O2	C4	H6	110.913
O5	C4	H6	123.222	H7	O3	H8	107.314

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

using model chemistry: B3LYP/TZVP

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	0.315
2	O	-0.290
3	O	-0.570
4	C	0.242
5	O	-0.391
6	H	0.102
7	H	0.289
8	H	0.304

	x	y	z	Total
	0.892	0.104	1.266	1.553
CHELPG
AIM
ESP

	x	y	z
x	4.901	-0.206	0.167
y	-0.206	4.423	0.007
z	0.167	0.007	2.586

<r²>	94.203
(<r²>)^1/2	9.706

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

using model chemistry: B3LYP/TZVP

States and conformations

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