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	hartrees
Energy at 0K	-264.718538
Energy at 298.15K	-264.724390
Counterpoise corrected energy	-264.695785
CP Energy at 298.15K	-264.700966
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	126.790778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3558	3433	19.58
2	A	3104	2995	5.07
3	A	3053	2945	640.18
4	A	2370	2287	868.21
5	A	1768	1706	143.39
6	A	1690	1630	167.29
7	A	1530	1476	81.78
8	A	1403	1354	28.52
9	A	1276	1231	187.59
10	A	1236	1192	128.58
11	A	1065	1027	3.09
12	A	975	940	454.90
13	A	737	711	5.02
14	A	529	511	74.80
15	A	431	416	24.73
16	A	392	378	159.56
17	A	289	279	5.08
18	A	267	257	31.47

Atom	x (Å)	y (Å)	z (Å)
H1	0.585	0.912	-0.055
O2	-0.461	1.152	-0.003
O3	1.727	-0.036	-0.092
C4	-1.138	0.003	0.022
O5	-0.623	-1.137	-0.003
H6	-2.218	0.157	0.069
H7	2.254	-0.096	0.747
H8	1.062	-0.816	-0.107

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0743	1.4849	1.9491	2.3791	2.9051	2.1086	1.7928
O2	1.0743		2.4916	1.3341	2.2953	2.0204	3.0811	2.4904
O3	1.4849	2.4916		2.8673	2.5967	3.9529	0.9924	1.0249
C4	1.9491	1.3341	2.8673		1.2512	1.0921	3.4700	2.3503
O5	2.3791	2.2953	2.5967	1.2512		2.0553	3.1506	1.7182
H6	2.9051	2.0204	3.9529	1.0921	2.0553		4.5303	3.4253
H7	2.1086	3.0811	0.9924	3.4700	3.1506	4.5303		1.6340
H8	1.7928	2.4904	1.0249	2.3503	1.7182	3.4253	1.6340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.566	H1	O3	H7	115.237
H1	O3	H8	89.226	O2	H1	O3	153.245
O2	C4	O5	125.171	O2	C4	H6	112.384
O5	C4	H6	122.445	H7	O3	H8	108.180

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

using model chemistry: B3LYPultrafine/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	0.377
2	O	-0.567
3	O	-0.655
4	C	0.418
5	O	-0.501
6	H	0.212
7	H	0.354
8	H	0.363

	x	y	z	Total
	0.818	-0.124	1.606	1.807
CHELPG
AIM
ESP

	x	y	z
x	4.168	-0.121	0.343
y	-0.121	3.276	-0.013
z	0.343	-0.013	1.453

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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