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	hartrees
Energy at 0K	-265.454463
Energy at 298.15K	-265.459215
Nuclear repulsion energy	9.048538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3881	3660	89.90
2	A	3715	3504	83.21
3	A	3391	3198	551.95
4	A	3157	2977	85.54
5	A	1822	1718	241.53
6	A	1730	1631	179.64
7	A	1489	1404	2.28
8	A	1427	1345	16.63
9	A	1239	1169	233.31
10	A	1088	1026	16.25
11	A	946	892	189.70
12	A	698	659	54.33
13	A	555	524	186.06
14	A	353	333	108.53
15	A	249	235	110.22
16	A	232	219	16.44
17	A	185	174	56.30
18	A	153	144	7.79

Atom	x (Å)	y (Å)	z (Å)
H1	0.394	0.943	0.001
O2	-0.583	1.140	0.008
O3	1.946	-0.001	-0.089
C4	-1.228	-0.030	0.006
O5	-0.709	-1.137	0.007
H6	-2.313	0.134	0.004
H7	2.623	-0.075	0.601
H8	1.438	-0.834	-0.047

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9964	1.8192	1.8914	2.3546	2.8245	2.5231	2.0620
O2	0.9964		2.7763	1.3363	2.2807	2.0008	3.4793	2.8260
O3	1.8192	2.7763		3.1755	2.8896	4.2615	0.9691	0.9758
C4	1.8914	1.3363	3.1755		1.2224	1.0967	3.8968	2.7856
O5	2.3546	2.2807	2.8896	1.2224		2.0459	3.5472	2.1699
H6	2.8245	2.0008	4.2615	1.0967	2.0459		4.9755	3.8742
H7	2.5231	3.4793	0.9691	3.8968	3.5472	4.9755		1.5483
H8	2.0620	2.8260	0.9758	2.7856	2.1699	3.8742	1.5483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.460	H1	O3	H7	126.899
H1	O3	H8	89.839	O2	H1	O3	159.944
O2	C4	O5	126.030	O2	C4	H6	110.251
O5	C4	H6	123.719	H7	O3	H8	105.514

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

using model chemistry: MP2_cp_opt/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	0.000
2	O	0.000
3	O	-0.865
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.433
8	H	0.432

	x	y	z	Total
	0.688	0.077	1.383	1.546
CHELPG
AIM
ESP

	x	y	z
x	0.724	0.233	0.225
y	0.233	0.748	-0.005
z	0.225	-0.005	0.794

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/6-31G*

States and conformations

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