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	hartrees
Energy at 0K	-266.039349
Energy at 298.15K	-266.044392
Counterpoise corrected energy	-266.039145
CP Energy at 298.15K	-266.044179
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.507711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3727	66.40
2	A	3429	3406	402.56
3	A	3040	3020	601.00
4	A	2963	2944	176.41
5	A	1705	1694	282.98
6	A	1587	1577	111.98
7	A	1428	1418	4.27
8	A	1335	1326	11.94
9	A	1183	1175	185.93
10	A	1029	1022	31.70
11	A	954	947	67.67
12	A	705	700	145.18
13	A	663	659	69.43
14	A	387	384	59.99
15	A	318	316	93.83
16	A	238	237	42.36
17	A	203	202	26.93
18	A	187	186	9.35

Atom	x (Å)	y (Å)	z (Å)
H1	0.438	0.947	-0.005
O2	-0.553	1.141	0.005
O3	1.865	-0.008	-0.097
C4	-1.185	-0.032	0.010
O5	-0.654	-1.134	0.002
H6	-2.281	0.109	0.023
H7	2.450	-0.079	0.674
H8	1.241	-0.772	-0.035

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0102	1.7198	1.8955	2.3505	2.8460	2.3585	1.8972
O2	1.0102		2.6795	1.3323	2.2777	2.0131	3.3100	2.6228
O3	1.7198	2.6795		3.0518	2.7607	4.1498	0.9705	0.9879
C4	1.8955	1.3323	3.0518		1.2236	1.1057	3.6950	2.5363
O5	2.3505	2.2777	2.7607	1.2236		2.0482	3.3459	1.9293
H6	2.8460	2.0131	4.1498	1.1057	2.0482		4.7795	3.6311
H7	2.3585	3.3100	0.9705	3.6950	3.3459	4.7795		1.5633
H8	1.8972	2.6228	0.9879	2.5363	1.9293	3.6311	1.5633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.227	H1	O3	H7	119.886
H1	O3	H8	84.357	O2	H1	O3	157.143
O2	C4	O5	125.977	O2	C4	H6	110.987
O5	C4	H6	123.036	H7	O3	H8	105.923

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

using model chemistry: PBEPBE/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	0.236
2	O	-0.258
3	O	-0.332
4	C	-0.004
5	O	-0.479
6	H	0.452
7	H	0.145
8	H	0.242

	x	y	z	Total
	0.479	0.329	1.267	1.394
CHELPG
AIM
ESP

	x	y	z
x	6.206	-0.205	0.075
y	-0.205	5.462	0.009
z	0.075	0.009	3.765

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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