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	hartrees
Energy at 0K	-266.188728
Energy at 298.15K	-266.193935
Counterpoise corrected energy	-266.182331
CP Energy at 298.15K	-266.187342
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.725737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3644	62.77
2	A	3568	3426	259.34
3	A	3192	3065	562.47
4	A	3087	2964	146.13
5	A	1803	1731	301.74
6	A	1722	1654	112.78
7	A	1505	1445	1.75
8	A	1413	1357	14.24
9	A	1249	1200	193.68
10	A	1080	1037	29.52
11	A	997	957	120.17
12	A	760	730	287.49
13	A	695	668	52.13
14	A	405	389	92.60
15	A	335	321	75.54
16	A	268	257	43.78
17	A	218	209	17.00
18	A	210	202	12.71

Atom	x (Å)	y (Å)	z (Å)
H1	0.435	0.949	-0.040
O2	-0.550	1.136	-0.002
O3	1.879	-0.011	-0.093
C4	-1.182	-0.029	0.017
O5	-0.659	-1.131	-0.001
H6	-2.271	0.115	0.054
H7	2.312	-0.067	0.773
H8	1.268	-0.780	-0.116

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0034	1.7352	1.8905	2.3503	2.8332	2.2844	1.9209
O2	1.0034		2.6881	1.3255	2.2695	2.0019	3.2004	2.6440
O3	1.7352	2.6881		3.0629	2.7753	4.1546	0.9700	0.9822
C4	1.8905	1.3255	3.0629		1.2196	1.0993	3.5751	2.5659
O5	2.3503	2.2695	2.7753	1.2196		2.0380	3.2494	1.9620
H6	2.8332	2.0019	4.1546	1.0993	2.0380		4.6429	3.6545
H7	2.2844	3.2004	0.9700	3.5751	3.2494	4.6429		1.5459
H8	1.9209	2.6440	0.9822	2.5659	1.9620	3.6545	1.5459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.733	H1	O3	H7	112.102
H1	O3	H8	85.196	O2	H1	O3	157.127
O2	C4	O5	126.121	O2	C4	H6	110.953
O5	C4	H6	122.926	H7	O3	H8	104.724

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

using model chemistry: B3LYP/6-31G*

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	0.439
2	O	-0.545
3	O	-0.791
4	C	0.374
5	O	-0.452
6	H	0.149
7	H	0.404
8	H	0.423

	x	y	z	Total
	0.363	0.170	1.478	1.532
CHELPG
AIM
ESP

	x	y	z
x	4.404	-0.163	0.203
y	-0.163	3.751	-0.001
z	0.203	-0.001	2.067

<r²>	91.971
(<r²>)^1/2	9.590

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

using model chemistry: B3LYP/6-31G*

States and conformations

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