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	hartrees
Energy at 0K	-265.902760
Energy at 298.15K	-265.908033
HF Energy	-265.902760
Nuclear repulsion energy	125.569576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3672	74.90
2	A	3610	3430	294.30
3	A	3204	3044	603.44
4	A	3112	2957	164.35
5	A	1838	1746	325.83
6	A	1732	1646	111.39
7	A	1519	1444	3.29
8	A	1420	1349	17.93
9	A	1281	1218	191.20
10	A	1093	1038	38.24
11	A	1019	968	116.63
12	A	772	734	297.68
13	A	705	670	56.95
14	A	414	393	94.80
15	A	342	325	78.89
16	A	279	265	45.41
17	A	227	216	14.64
18	A	214	203	15.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.441	0.939	-0.040
O2	-0.543	1.131	-0.002
O3	1.856	-0.011	-0.092
C4	-1.171	-0.027	0.017
O5	-0.650	-1.126	-0.001
H6	-2.260	0.115	0.054
H7	2.294	-0.068	0.767
H8	1.247	-0.778	-0.115

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0025	1.7053	1.8800	2.3357	2.8259	2.2581	1.8987
O2	1.0025		2.6576	1.3172	2.2589	1.9966	3.1740	2.6186
O3	1.7053	2.6576		3.0287	2.7440	4.1207	0.9662	0.9799
C4	1.8800	1.3172	3.0287		1.2162	1.0993	3.5455	2.5350
O5	2.3357	2.2589	2.7440	1.2162		2.0335	3.2212	1.9315
H6	2.8259	1.9966	4.1207	1.0993	2.0335		4.6135	3.6228
H7	2.2581	3.1740	0.9662	3.5455	3.2212	4.6135		1.5423
H8	1.8987	2.6186	0.9799	2.5350	1.9315	3.6228	1.5423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.510	H1	O3	H7	112.438
H1	O3	H8	85.484	O2	H1	O3	157.130
O2	C4	O5	126.113	O2	C4	H6	111.116
O5	C4	H6	122.771	H7	O3	H8	104.844

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

using model chemistry: PBE1PBE/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	0.458
2	O	-0.561
3	O	-0.824
4	C	0.363
5	O	-0.465
6	H	0.171
7	H	0.420
8	H	0.439

	x	y	z	Total
	0.383	0.179	1.498	1.556
CHELPG
AIM
ESP

	x	y	z
x	4.311	-0.168	0.187
y	-0.168	3.718	-0.000
z	0.187	-0.000	2.053

<r²>	90.522
(<r²>)^1/2	9.514

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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