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	hartrees
Energy at 0K	-264.599211
Energy at 298.15K	-264.605121
HF Energy	-264.599211
Nuclear repulsion energy	127.546417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3481	47.44
2	A	3186	3018	533.80
3	A	3128	2963	76.22
4	A	2416	2289	1022.85
5	A	1804	1709	224.34
6	A	1685	1596	177.74
7	A	1564	1481	112.57
8	A	1429	1354	37.56
9	A	1294	1225	216.04
10	A	1277	1210	167.66
11	A	1092	1035	6.34
12	A	939	889	486.61
13	A	760	720	9.13
14	A	572	541	78.00
15	A	443	420	15.43
16	A	401	380	188.76
17	A	287	272	8.45
18	A	275	260	36.23

Atom	x (Å)	y (Å)	z (Å)
H1	0.596	0.908	-0.046
O2	-0.450	1.145	-0.001
O3	1.702	-0.038	-0.086
C4	-1.134	0.008	0.020
O5	-0.624	-1.130	-0.001
H6	-2.212	0.160	0.061
H7	2.331	-0.110	0.671
H8	1.060	-0.828	-0.097

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0731	1.4559	1.9507	2.3750	2.9073	2.1357	1.7980
O2	1.0731		2.4570	1.3274	2.2816	2.0195	3.1242	2.4868
O3	1.4559	2.4570		2.8380	2.5706	3.9216	0.9865	1.0185
C4	1.9507	1.3274	2.8380		1.2468	1.0896	3.5271	2.3505
O5	2.3750	2.2816	2.5706	1.2468		2.0471	3.1969	1.7130
H6	2.9073	2.0195	3.9216	1.0896	2.0471		4.5915	3.4216
H7	2.1357	3.1242	0.9865	3.5271	3.1969	4.5915		1.6494
H8	1.7980	2.4868	1.0185	2.3505	1.7130	3.4216	1.6494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.243	H1	O3	H7	120.738
H1	O3	H8	91.461	O2	H1	O3	152.274
O2	C4	O5	124.805	O2	C4	H6	112.971
O5	C4	H6	122.224	H7	O3	H8	110.686

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

using model chemistry: M06-2X/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	0.413
2	O	-0.617
3	O	-0.707
4	C	0.450
5	O	-0.534
6	H	0.225
7	H	0.376
8	H	0.394

	x	y	z	Total
	1.079	-0.221	1.565	1.914
CHELPG
AIM
ESP

	x	y	z
x	3.959	-0.110	0.334
y	-0.110	3.217	-0.012
z	0.334	-0.012	1.313

<r²>	84.368
(<r²>)^1/2	9.185

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

using model chemistry: M06-2X/3-21G*

States and conformations

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