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	hartrees
Energy at 0K	-264.919609
Energy at 298.15K	-264.924081
Counterpoise corrected energy	-264.919420
CP Energy at 298.15K	-264.923881
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	123.548989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4203	3826	142.45
2	A	4072	3707	86.63
3	A	3900	3550	450.37
4	A	3238	2948	59.74
5	A	1957	1781	470.90
6	A	1743	1587	150.36
7	A	1547	1409	4.60
8	A	1490	1357	27.50
9	A	1312	1195	280.34
10	A	1201	1093	0.01
11	A	863	785	170.30
12	A	738	671	47.46
13	A	479	436	123.87
14	A	328	298	84.74
15	A	189	172	61.24
16	A	176	160	13.63
17	A	156	142	102.77
18	A	128	117	17.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.321	0.976	0.005
O2	-0.625	1.108	0.007
O3	1.990	0.010	-0.069
C4	-1.243	-0.044	0.005
O5	-0.721	-1.107	0.005
H6	-2.319	0.090	0.004
H7	2.772	-0.069	0.447
H8	1.529	-0.814	-0.020

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9553	1.9300	1.8678	2.3292	2.7857	2.7010	2.1594
O2	0.9553		2.8373	1.3073	2.2166	1.9769	3.6221	2.8863
O3	1.9300	2.8373		3.2347	2.9330	4.3110	0.9405	0.9457
C4	1.8678	1.3073	3.2347		1.1841	1.0846	4.0397	2.8767
O5	2.3292	2.2166	2.9330	1.1841		1.9967	3.6706	2.2685
H6	2.7857	1.9769	4.3110	1.0846	1.9967		5.1133	3.9527
H7	2.7010	3.6221	0.9405	4.0397	3.6706	5.1133		1.5230
H8	2.1594	2.8863	0.9457	2.8767	2.2685	3.9527	1.5230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.317	H1	O3	H7	137.719
H1	O3	H8	90.689	O2	H1	O3	157.736
O2	C4	O5	125.603	O2	C4	H6	111.140
O5	C4	H6	123.257	H7	O3	H8	107.689

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

using model chemistry: HF/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	0.329
2	O	-0.353
3	O	-0.442
4	C	-0.055
5	O	-0.584
6	H	0.654
7	H	0.177
8	H	0.273

	x	y	z	Total
	0.773	0.286	0.972	1.274
CHELPG
AIM
ESP

	x	y	z
x	4.650	-0.129	0.069
y	-0.129	4.455	-0.000
z	0.069	-0.000	3.163

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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