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	hartrees
Energy at 0K	-266.218167
Energy at 298.15K	-266.223431
HF Energy	-266.218167
Nuclear repulsion energy	125.314301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3688	55.50
2	A	3539	3416	338.80
3	A	3141	3031	583.78
4	A	3048	2942	169.82
5	A	1776	1714	275.76
6	A	1685	1626	84.62
7	A	1488	1436	1.85
8	A	1398	1349	14.69
9	A	1232	1189	172.59
10	A	1084	1046	31.31
11	A	1007	971	67.39
12	A	755	729	263.13
13	A	692	668	30.70
14	A	420	406	79.66
15	A	356	344	61.53
16	A	267	258	50.32
17	A	218	210	20.49
18	A	212	204	2.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.348	0.992	0.018
O2	-0.635	1.127	0.010
O3	1.820	0.066	-0.083
C4	-1.160	-0.090	0.003
O5	-0.543	-1.138	0.013
H6	-2.257	-0.035	-0.010
H7	2.450	-0.114	0.624
H8	1.277	-0.738	-0.175

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9924	1.7422	1.8562	2.3085	2.8001	2.4508	1.9726
O2	0.9924		2.6766	1.3260	2.2673	1.9953	3.3812	2.6774
O3	1.7422	2.6766		2.9858	2.6537	4.0793	0.9630	0.9744
C4	1.8562	1.3260	2.9858		1.2162	1.0984	3.6627	2.5279
O5	2.3085	2.2673	2.6537	1.2162		2.0389	3.2209	1.8726
H6	2.8001	1.9953	4.0793	1.0984	2.0389		4.7497	3.6070
H7	2.4508	3.3812	0.9630	3.6627	3.2209	4.7497		1.5497
H8	1.9726	2.6774	0.9744	2.5279	1.8726	3.6070	1.5497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	105.477	H1	O3	H7	127.521
H1	O3	H8	88.422	O2	H1	O3	155.409
O2	C4	O5	126.156	O2	C4	H6	110.424
O5	C4	H6	123.420	H7	O3	H8	106.237

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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