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	hartrees
Energy at 0K	-264.920095
Energy at 298.15K	-264.924555
HF Energy	-264.920095
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	123.554908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4202	3801	141.80
2	A	4071	3683	87.65
3	A	3899	3527	449.22
4	A	3238	2929	59.89
5	A	1957	1770	470.61
6	A	1744	1578	149.85
7	A	1547	1399	4.58
8	A	1490	1348	27.61
9	A	1312	1187	280.07
10	A	1200	1086	0.02
11	A	865	782	169.74
12	A	738	667	47.42
13	A	481	435	124.12
14	A	328	296	84.76
15	A	190	172	61.68
16	A	176	159	14.93
17	A	157	142	101.58
18	A	129	116	16.95

Atom	x (Å)	y (Å)	z (Å)
H1	0.320	0.977	0.006
O2	-0.626	1.108	0.007
O3	1.990	0.010	-0.070
C4	-1.243	-0.045	0.005
O5	-0.720	-1.107	0.005
H6	-2.319	0.088	0.004
H7	2.770	-0.068	0.451
H8	1.528	-0.813	-0.020

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9553	1.9311	1.8677	2.3291	2.7856	2.7000	2.1594
O2	0.9553		2.8381	1.3072	2.2165	1.9769	3.6208	2.8858
O3	1.9311	2.8381		3.2346	2.9321	4.3111	0.9405	0.9458
C4	1.8677	1.3072	3.2346		1.1840	1.0846	4.0374	2.8752
O5	2.3291	2.2165	2.9321	1.1840		1.9967	3.6677	2.2665
H6	2.7856	1.9769	4.3111	1.0846	1.9967		5.1111	3.9512
H7	2.7000	3.6208	0.9405	4.0374	3.6677	5.1111		1.5229
H8	2.1594	2.8858	0.9458	2.8752	2.2665	3.9512	1.5229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.311	H1	O3	H7	137.455
H1	O3	H8	90.618	O2	H1	O3	157.682
O2	C4	O5	125.603	O2	C4	H6	111.147
O5	C4	H6	123.251	H7	O3	H8	107.681

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

using model chemistry: HF/daug-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	0.606
2	O	-0.814
3	O	-0.652
4	C	-0.021
5	O	-1.032
6	H	1.418
7	H	0.220
8	H	0.275

	x	y	z	Total
	0.763	0.288	0.979	1.275
CHELPG
AIM
ESP

	x	y	z
x	4.656	-0.131	0.066
y	-0.131	4.467	-0.000
z	0.066	-0.000	3.183

<r²>	99.107
(<r²>)^1/2	9.955

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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