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	hartrees
Energy at 0K	-265.897535
Energy at 298.15K	-265.902712
Nuclear repulsion energy	8.934400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3648	39.41
2	A	3409	3361	293.74
3	A	3002	2959	2.08
4	A	2955	2913	780.67
5	A	1757	1732	214.72
6	A	1678	1654	152.49
7	A	1475	1454	3.06
8	A	1363	1343	13.68
9	A	1209	1192	170.03
10	A	1059	1044	93.32
11	A	983	969	57.53
12	A	741	730	223.47
13	A	672	662	66.24
14	A	407	401	85.38
15	A	335	330	92.42
16	A	276	272	41.56
17	A	215	212	30.86
18	A	205	202	2.85

Atom	x (Å)	y (Å)	z (Å)
H1	0.451	0.932	-0.009
O2	-0.546	1.146	0.006
O3	1.870	-0.010	-0.099
C4	-1.185	-0.026	0.008
O5	-0.664	-1.140	0.005
H6	-2.284	0.131	0.017
H7	2.405	-0.085	0.715
H8	1.259	-0.792	-0.065

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0206	1.7058	1.8969	2.3533	2.8502	2.3188	1.9051
O2	1.0206		2.6813	1.3355	2.2893	2.0124	3.2757	2.6502
O3	1.7058	2.6813		3.0578	2.7768	4.1581	0.9773	0.9932
C4	1.8969	1.3355	3.0578		1.2297	1.1094	3.6598	2.5630
O5	2.3533	2.2893	2.7768	1.2297		2.0586	3.3220	1.9557
H6	2.8502	2.0124	4.1581	1.1094	2.0586		4.7452	3.6621
H7	2.3188	3.2757	0.9773	3.6598	3.3220	4.7452		1.5562
H8	1.9051	2.6502	0.9932	2.5630	1.9557	3.6621	1.5562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.479	H1	O3	H7	116.969
H1	O3	H8	85.487	O2	H1	O3	158.430
O2	C4	O5	126.317	O2	C4	H6	110.456
O5	C4	H6	123.228	H7	O3	H8	104.322

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

using model chemistry: PBEPBEultrafine_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	-0.757
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.381
8	H	0.377

	x	y	z	Total
	0.709	0.098	1.448	1.615
CHELPG
AIM
ESP

	x	y	z
x	0.769	0.287	0.219
y	0.287	0.769	0.001
z	0.219	0.001	0.897

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

States and conformations

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