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	hartrees
Energy at 0K	-263.319463
Energy at 298.15K	-263.324800
Counterpoise corrected energy	-263.306546
CP Energy at 298.15K	-263.311182
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	126.117945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3955	3581	95.19
2	A	3757	3403	162.66
3	A	3347	3031	315.33
4	A	3300	2988	533.94
5	A	1888	1710	283.61
6	A	1782	1614	267.48
7	A	1640	1485	16.48
8	A	1542	1396	36.00
9	A	1303	1180	255.67
10	A	1211	1096	12.80
11	A	1116	1011	348.77
12	A	765	692	88.87
13	A	699	633	297.23
14	A	470	426	104.72
15	A	325	294	18.60
16	A	274	248	76.37
17	A	226	205	63.12
18	A	203	184	103.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.498	0.966	-0.032
O2	-0.485	1.128	0.001
O3	1.801	-0.035	-0.072
C4	-1.176	-0.002	0.016
O5	-0.690	-1.115	0.002
H6	-2.236	0.180	0.044
H7	2.532	-0.119	0.550
H8	1.261	-0.845	-0.093

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9972	1.6433	1.9342	2.3961	2.8451	2.3781	1.9654
O2	0.9972		2.5663	1.3247	2.2526	1.9910	3.3114	2.6364
O3	1.6433	2.5663		2.9789	2.7165	4.0441	0.9638	0.9740
C4	1.9342	1.3247	2.9789		1.2146	1.0752	3.7488	2.5810
O5	2.3961	2.2526	2.7165	1.2146		2.0167	3.4171	1.9719
H6	2.8451	1.9910	4.0441	1.0752	2.0167		4.8041	3.6461
H7	2.3781	3.3114	0.9638	3.7488	3.4171	4.8041		1.5990
H8	1.9654	2.6364	0.9740	2.5810	1.9719	3.6461	1.5990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	112.049	H1	O3	H7	129.765
H1	O3	H8	93.829	O2	H1	O3	151.900
O2	C4	O5	124.956	O2	C4	H6	111.698
O5	C4	H6	123.346	H7	O3	H8	111.212

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

using model chemistry: HF/3-21G

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	0.465
2	O	-0.750
3	O	-0.781
4	C	0.644
5	O	-0.634
6	H	0.234
7	H	0.398
8	H	0.424

	x	y	z	Total
	1.107	-0.273	1.322	1.746
CHELPG
AIM
ESP

	x	y	z
x	3.374	-0.106	0.296
y	-0.106	2.988	-0.004
z	0.296	-0.004	1.134

<r²>	89.147
(<r²>)^1/2	9.442

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

using model chemistry: HF/3-21G

States and conformations

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