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	hartrees
Energy at 0K	-266.131213
Energy at 298.15K	-266.136038
Nuclear repulsion energy	124.204137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3944	3773	115.62
2	A	3739	3577	175.49
3	A	3394	3246	642.16
4	A	3101	2967	73.50
5	A	1812	1733	383.36
6	A	1610	1540	145.37
7	A	1444	1381	2.67
8	A	1387	1327	24.34
9	A	1244	1190	226.02
10	A	1069	1022	11.22
11	A	932	892	159.92
12	A	694	664	43.81
13	A	566	542	187.10
14	A	368	352	90.62
15	A	265	254	122.53
16	A	217	208	26.69
17	A	189	180	40.73
18	A	177	169	7.90

Atom	x (Å)	y (Å)	z (Å)
H1	0.397	0.961	-0.006
O2	-0.578	1.129	0.004
O3	1.891	0.003	-0.084
C4	-1.203	-0.036	0.010
O5	-0.670	-1.127	0.003
H6	-2.292	0.100	0.022
H7	2.591	-0.058	0.572
H8	1.372	-0.817	-0.034

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9899	1.7768	1.8863	2.3452	2.8240	2.4870	2.0280
O2	0.9899		2.7156	1.3220	2.2576	1.9988	3.4313	2.7550
O3	1.7768	2.7156		3.0965	2.8004	4.1858	0.9612	0.9713
C4	1.8863	1.3220	3.0965		1.2145	1.0971	3.8360	2.6917
O5	2.3452	2.2576	2.8004	1.2145		2.0343	3.4784	2.0656
H6	2.8240	1.9988	4.1858	1.0971	2.0343		4.9164	3.7775
H7	2.4870	3.4313	0.9612	3.8360	3.4784	4.9164		1.5587
H8	2.0280	2.7550	0.9713	2.6917	2.0656	3.7775	1.5587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.498	H1	O3	H7	128.028
H1	O3	H8	90.202	O2	H1	O3	156.972
O2	C4	O5	125.695	O2	C4	H6	111.090
O5	C4	H6	123.214	H7	O3	H8	107.523

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

using model chemistry: B1B95/6-31+G**

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	0.430
2	O	-0.433
3	O	-0.778
4	C	0.349
5	O	-0.492
6	H	0.139
7	H	0.380
8	H	0.406

	x	y	z	Total
	0.845	0.153	1.290	1.550
CHELPG
AIM
ESP

	x	y	z
x	4.982	-0.188	0.083
y	-0.188	4.661	0.025
z	0.083	0.025	2.886

<r²>	94.312
(<r²>)^1/2	9.711

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

using model chemistry: B1B95/6-31+G**

States and conformations

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