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	hartrees
Energy at 0K	-55.941506
Energy at 298.15K	-55.946371
Nuclear repulsion energy	72.967342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3931	3763	103.71
2	A	3752	3591	133.23
3	A	3345	3202	666.37
4	A	3108	2975	101.77
5	A	1819	1741	384.20
6	A	1673	1601	130.10
7	A	1456	1394	3.01
8	A	1383	1324	14.85
9	A	1249	1195	223.86
10	A	1063	1017	32.68
11	A	964	923	159.18
12	A	696	666	72.00
13	A	585	560	210.98
14	A	378	361	113.48
15	A	261	249	81.57
16	A	234	224	43.71
17	A	193	185	44.93
18	A	181	174	2.84

Atom	x (Å)	y (Å)	z (Å)
H1	0.428	0.926	-0.021
O2	-0.547	1.140	0.000
O3	1.902	-0.013	-0.088
C4	-1.209	-0.018	0.014
O5	-0.701	-1.134	0.002
H6	-2.303	0.151	0.038
H7	2.513	-0.069	0.662
H8	1.384	-0.842	-0.083

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9987	1.7492	1.8898	2.3492	2.8396	2.4089	2.0114
O2	0.9987		2.7086	1.3332	2.2788	2.0155	3.3559	2.7688
O3	1.7492	2.7086		3.1125	2.8352	4.2101	0.9688	0.9774
C4	1.8898	1.3332	3.1125		1.2265	1.1073	3.7778	2.7228
O5	2.3492	2.2788	2.8352	1.2265		2.0538	3.4490	2.1071
H6	2.8396	2.0155	4.2101	1.1073	2.0538		4.8609	3.8205
H7	2.4089	3.3559	0.9688	3.7778	3.4490	4.8609		1.5576
H8	2.0114	2.7688	0.9774	2.7228	2.1071	3.8205	1.5576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.407	H1	O3	H7	122.170
H1	O3	H8	90.514	O2	H1	O3	159.825
O2	C4	O5	125.767	O2	C4	H6	111.016
O5	C4	H6	123.217	H7	O3	H8	106.327

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

using model chemistry: B1B95/CEP-31G*

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	0.410
2	O	-0.280
3	O	-0.759
4	C	-0.198
5	O	-0.169
6	H	0.191
7	H	0.395
8	H	0.411

	x	y	z	Total
	0.884	0.073	1.462	1.710
CHELPG
AIM
ESP

	x	y	z
x	4.311	-0.118	0.243
y	-0.118	3.942	-0.003
z	0.243	-0.003	2.210

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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