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	hartrees
Energy at 0K	-266.326130
Energy at 298.15K	-266.330993
Counterpoise corrected energy	-266.325958
CP Energy at 298.15K	-266.330815
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.260520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3735	90.21
2	A	3637	3519	252.45
3	A	3329	3221	592.93
4	A	3049	2949	73.19
5	A	1766	1709	331.91
6	A	1623	1570	126.87
7	A	1450	1403	1.93
8	A	1386	1341	16.36
9	A	1210	1170	223.27
10	A	1068	1033	6.96
11	A	920	890	115.68
12	A	699	676	42.21
13	A	608	589	152.29
14	A	369	357	67.13
15	A	271	262	97.28
16	A	217	210	27.98
17	A	190	183	40.18
18	A	168	163	13.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.401	0.966	0.002
O2	-0.575	1.131	0.007
O3	1.898	-0.001	-0.090
C4	-1.202	-0.038	0.008
O5	-0.671	-1.126	0.004
H6	-2.289	0.100	0.014
H7	2.563	-0.085	0.599
H8	1.325	-0.785	-0.027

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9900	1.7844	1.8913	2.3503	2.8256	2.4777	1.9798
O2	0.9900		2.7214	1.3261	2.2583	1.9995	3.4178	2.6981
O3	1.7844	2.7214		3.1014	2.8058	4.1891	0.9616	0.9731
C4	1.8913	1.3261	3.1014		1.2102	1.0958	3.8116	2.6348
O5	2.3503	2.2583	2.8058	1.2102		2.0297	3.4493	2.0248
H6	2.8256	1.9995	4.1891	1.0958	2.0297		4.8909	3.7205
H7	2.4777	3.4178	0.9616	3.8116	3.4493	4.8909		1.5541
H8	1.9798	2.6981	0.9731	2.6348	2.0248	3.7205	1.5541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.619	H1	O3	H7	126.261
H1	O3	H8	86.506	O2	H1	O3	156.574
O2	C4	O5	125.792	O2	C4	H6	110.946
O5	C4	H6	123.262	H7	O3	H8	106.883

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.268
2	O	-0.302
3	O	-0.373
4	C	0.013
5	O	-0.527
6	H	0.508
7	H	0.155
8	H	0.259

	x	y	z	Total
	0.584	0.288	1.196	1.362
CHELPG
AIM
ESP

	x	y	z
x	5.697	-0.175	0.076
y	-0.175	5.181	0.005
z	0.076	0.005	3.592

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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