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	hartrees
Energy at 0K	-266.039145
Energy at 298.15K	-266.044177
Nuclear repulsion energy	8.986621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3714	67.07
2	A	3430	3395	399.84
3	A	3047	3016	605.05
4	A	2964	2934	165.56
5	A	1705	1688	283.39
6	A	1587	1571	112.37
7	A	1427	1412	4.27
8	A	1334	1321	11.98
9	A	1182	1170	186.49
10	A	1028	1017	29.73
11	A	951	941	70.31
12	A	703	696	135.71
13	A	660	654	77.67
14	A	385	381	60.66
15	A	316	313	94.44
16	A	237	235	41.94
17	A	202	200	26.64
18	A	186	184	8.90

Atom	x (Å)	y (Å)	z (Å)
H1	0.436	0.949	-0.003
O2	-0.555	1.141	0.005
O3	1.867	-0.008	-0.097
C4	-1.186	-0.033	0.009
O5	-0.654	-1.135	0.003
H6	-2.282	0.107	0.021
H7	2.454	-0.080	0.672
H8	1.243	-0.771	-0.035

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0100	1.7231	1.8959	2.3514	2.8460	2.3636	1.9000
O2	1.0100		2.6823	1.3324	2.2778	2.0130	3.3155	2.6253
O3	1.7231	2.6823		3.0542	2.7627	4.1522	0.9705	0.9877
C4	1.8959	1.3324	3.0542		1.2235	1.1057	3.7001	2.5390
O5	2.3514	2.2778	2.7627	1.2235		2.0481	3.3497	1.9319
H6	2.8460	2.0130	4.1522	1.1057	2.0481		4.7849	3.6338
H7	2.3636	3.3155	0.9705	3.7001	3.3497	4.7849		1.5633
H8	1.9000	2.6253	0.9877	2.5390	1.9319	3.6338	1.5633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.265	H1	O3	H7	120.069
H1	O3	H8	84.361	O2	H1	O3	157.073
O2	C4	O5	125.991	O2	C4	H6	110.964
O5	C4	H6	123.045	H7	O3	H8	105.934

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

using model chemistry: PBEPBEultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.353
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.167
8	H	0.186

	x	y	z	Total
	0.482	0.328	1.264	1.392
CHELPG
AIM
ESP

	x	y	z
x	1.589	0.046	0.032
y	0.046	1.566	0.007
z	0.032	0.007	1.552

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/aug-cc-pVTZ

States and conformations

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