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	hartrees
Energy at 0K	-264.643993
Energy at 298.15K	-264.649774
HF Energy	-264.643993
Nuclear repulsion energy	127.085123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3509	37.50
2	A	3227	3058	482.60
3	A	3147	2982	79.32
4	A	2533	2401	949.99
5	A	1787	1694	156.17
6	A	1699	1611	220.73
7	A	1576	1494	56.25
8	A	1429	1354	28.06
9	A	1275	1208	180.91
10	A	1255	1190	191.54
11	A	1080	1024	5.88
12	A	940	891	473.52
13	A	743	704	6.67
14	A	528	500	82.80
15	A	412	390	6.26
16	A	373	353	179.87
17	A	283	268	7.23
18	A	254	241	45.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.388	0.998	0.061
O2	-0.609	1.132	0.021
O3	1.785	0.072	-0.076
C4	-1.158	-0.089	-0.014
O5	-0.526	-1.144	0.038
H6	-2.246	-0.027	-0.084
H7	2.377	-0.227	0.645
H8	1.231	-0.687	-0.399

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0075	1.6808	1.8918	2.3288	2.8309	2.4078	1.9386
O2	1.0075		2.6200	1.3396	2.2781	2.0090	3.3403	2.6215
O3	1.6808	2.6200		2.9480	2.6131	4.0323	0.9805	0.9925
C4	1.8918	1.3396	2.9480		1.2314	1.0921	3.5993	2.4932
O5	2.3288	2.2781	2.6131	1.2314		2.0551	3.1045	1.8673
H6	2.8309	2.0090	4.0323	1.0921	2.0551		4.6853	3.5538
H7	2.4078	3.3403	0.9805	3.5993	3.1045	4.6853		1.6169
H8	1.9386	2.6215	0.9925	2.4932	1.8673	3.5538	1.6169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.564	H1	O3	H7	127.599
H1	O3	H8	89.107	O2	H1	O3	153.245
O2	C4	O5	124.719	O2	C4	H6	111.009
O5	C4	H6	124.269	H7	O3	H8	110.069

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

using model chemistry: wB97X-D/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	0.403
2	O	-0.599
3	O	-0.699
4	C	0.424
5	O	-0.523
6	H	0.235
7	H	0.375
8	H	0.384

	x	y	z	Total
	0.930	-0.156	1.616	1.871
CHELPG
AIM
ESP

	x	y	z
x	3.918	-0.117	0.307
y	-0.117	3.213	-0.011
z	0.307	-0.011	1.366

<r²>	85.278
(<r²>)^1/2	9.235

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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