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	hartrees
Energy at 0K	-265.941195
Energy at 298.15K	-265.946140
Nuclear repulsion energy	8.970246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3740	79.17
2	A	3486	3446	330.83
3	A	3088	3052	639.76
4	A	3006	2972	157.01
5	A	1718	1698	312.22
6	A	1574	1556	146.34
7	A	1417	1400	4.11
8	A	1335	1320	13.23
9	A	1191	1177	194.79
10	A	1027	1015	41.86
11	A	943	932	98.95
12	A	687	679	113.92
13	A	641	633	155.68
14	A	385	381	90.71
15	A	299	295	131.61
16	A	222	219	42.29
17	A	201	198	32.38
18	A	184	182	6.95

Atom	x (Å)	y (Å)	z (Å)
H1	0.433	0.956	-0.005
O2	-0.561	1.145	0.005
O3	1.875	-0.005	-0.093
C4	-1.194	-0.032	0.010
O5	-0.660	-1.141	0.003
H6	-2.293	0.110	0.021
H7	2.509	-0.076	0.641
H8	1.282	-0.793	-0.038

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0114	1.7348	1.9040	2.3647	2.8543	2.4062	1.9448
O2	1.0114		2.6946	1.3364	2.2877	2.0179	3.3635	2.6742
O3	1.7348	2.6946		3.0710	2.7790	4.1705	0.9730	0.9883
C4	1.9040	1.3364	3.0710		1.2313	1.1074	3.7568	2.5910
O5	2.3647	2.2877	2.7790	1.2313		2.0570	3.4029	1.9725
H6	2.8543	2.0179	4.1705	1.1074	2.0570		4.8448	3.6872
H7	2.4062	3.3635	0.9730	3.7568	3.4029	4.8448		1.5757
H8	1.9448	2.6742	0.9883	2.5910	1.9725	3.6872	1.5757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.581	H1	O3	H7	122.902
H1	O3	H8	86.592	O2	H1	O3	156.945
O2	C4	O5	125.932	O2	C4	H6	110.981
O5	C4	H6	123.087	H7	O3	H8	106.908

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31+G**

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	-0.712
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.356
8	H	0.356

	x	y	z	Total
	0.652	0.195	1.393	1.551
CHELPG
AIM
ESP

	x	y	z
x	1.165	0.066	0.041
y	0.066	1.090	0.053
z	0.041	0.053	1.071

<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/6-31+G**

States and conformations

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