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	hartrees
Energy at 0K	-264.919420
Energy at 298.15K	-264.923881
Nuclear repulsion energy	9.325135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4204	3825	142.75
2	A	4072	3706	85.81
3	A	3903	3552	444.57
4	A	3238	2947	59.49
5	A	1957	1781	471.13
6	A	1743	1586	151.24
7	A	1547	1408	4.72
8	A	1489	1355	27.46
9	A	1312	1194	280.79
10	A	1201	1093	0.02
11	A	861	784	170.67
12	A	737	671	47.36
13	A	476	433	121.54
14	A	328	298	84.52
15	A	187	170	57.25
16	A	174	159	13.41
17	A	155	141	109.25
18	A	128	116	17.55

Atom	x (Å)	y (Å)	z (Å)
H1	0.318	0.979	0.006
O2	-0.629	1.108	0.007
O3	1.992	0.011	-0.069
C4	-1.244	-0.046	0.005
O5	-0.719	-1.107	0.005
H6	-2.321	0.085	0.003
H7	2.780	-0.070	0.439
H8	1.532	-0.813	-0.019

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9553	1.9351	1.8681	2.3298	2.7857	2.7105	2.1643
O2	0.9553		2.8418	1.3073	2.2167	1.9768	3.6316	2.8906
O3	1.9351	2.8418		3.2375	2.9341	4.3140	0.9405	0.9457
C4	1.8681	1.3073	3.2375		1.1840	1.0846	4.0470	2.8796
O5	2.3298	2.2167	2.9341	1.1840		1.9967	3.6752	2.2701
H6	2.7857	1.9768	4.3140	1.0846	1.9967		5.1211	3.9555
H7	2.7105	3.6316	0.9405	4.0470	3.6752	5.1211		1.5232
H8	2.1643	2.8906	0.9457	2.8796	2.2701	3.9555	1.5232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.341	H1	O3	H7	138.302
H1	O3	H8	90.709	O2	H1	O3	157.619
O2	C4	O5	125.613	O2	C4	H6	111.128
O5	C4	H6	123.259	H7	O3	H8	107.711

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

using model chemistry: HF_cp_opt/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	0.000
2	O	0.000
3	O	-0.427
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.211
8	H	0.216

	x	y	z	Total
	0.776	0.283	0.958	1.265
CHELPG
AIM
ESP

	x	y	z
x	1.244	0.067	0.076
y	0.067	1.241	0.008
z	0.076	0.008	1.226

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/aug-cc-pVTZ

States and conformations

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